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N-(4-(4-(2-ethylbutyl)phenoxy)butyl)-O-methylhydroxylamine
ID: ALA2272190
PubChem CID: 15676828
Max Phase: Preclinical
Molecular Formula: C17H29NO2
Molecular Weight: 279.42
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCC(CC)Cc1ccc(OCCCCNOC)cc1
Standard InChI: InChI=1S/C17H29NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)20-13-7-6-12-18-19-3/h8-11,15,18H,4-7,12-14H2,1-3H3
Standard InChI Key: AOCHZQAMEPXLEK-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
13.2263 -13.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2252 -14.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9332 -14.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6429 -14.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6401 -13.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9315 -12.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5185 -12.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8109 -13.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1031 -12.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8111 -14.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1029 -12.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5189 -14.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3513 -14.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0583 -14.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7667 -14.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4737 -14.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1821 -14.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8892 -14.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5975 -14.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3046 -14.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
9 11 1 0
10 12 1 0
4 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 279.42 | Molecular Weight (Monoisotopic): 279.2198 | AlogP: 3.98 | #Rotatable Bonds: 11 |
Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.44 | CX LogP: 4.66 | CX LogD: 4.66 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 0.26 |
References
1. Sree Latha R, Vijayaraj R, Padmanabhan J, Azhagiya Singam ER, Chitra K, Subramanian V. (2013) 3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae, 22 (12): [10.1007/s00044-013-0585-5] |