1-(furan-2-ylamino)ethyl acetate

ID: ALA2262087

PubChem CID: 76315726

Max Phase: Preclinical

Molecular Formula: C8H11NO3

Molecular Weight: 169.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C)Nc1ccco1

Standard InChI:  InChI=1S/C8H11NO3/c1-6(12-7(2)10)9-8-4-3-5-11-8/h3-6,9H,1-2H3

Standard InChI Key:  ITXCJHSBCQVHGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   18.6668  -23.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3813  -23.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -23.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3813  -22.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -24.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4275  -25.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6826  -26.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5087  -26.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7614  -25.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -22.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -21.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8102  -22.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262087

   1-(Furan-2-ylamino)ethyl acetate

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

Calculated Properties

Molecular Weight: 169.18

Molecular Weight (Monoisotopic): 169.0739

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 51.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.55

Np Likeness Score: -0.23

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature