N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide

C15H21N3O3 — CID 170831332

IUPACN-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C15H21N3O3/c1-11(19)17-10-14(20)15(21)12-4-6-13(7-5-12)18(2)9-3-8-16/h4-7,14-15,20-21H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyAWBOOLXLHWVIQR-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.57
Rot. Bonds7

About N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide

N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide (PubChem CID 170831332) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
PubChem CID170831332
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C15H21N3O3/c1-11(19)17-10-14(20)15(21)12-4-6-13(7-5-12)18(2)9-3-8-16/h4-7,14-15,20-21H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyAWBOOLXLHWVIQR-UHFFFAOYSA-N
XLogP0.57
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide (CID 170831332) is N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1ccc(N(C)CCC#N)cc1.
What is the InChIKey of N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide?
The InChIKey is AWBOOLXLHWVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(19)17-10-14(20)15(21)12-4-6-13(7-5-12)18(2)9-3-8-16/h4-7,14-15,20-21H,3,9-10H2,1-2H3,(H,17,19).
What are the key properties of N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide?
N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide has a molecular weight of 291.35 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).