2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C20H19N3O — CID 95336142

IUPAC2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19N3O/c21-14-17-7-5-4-6-16(17)10-11-20(24)23-13-12-19(15-23)22-18-8-2-1-3-9-18/h1-11,19,22H,12-13,15H2/b11-10+/t19-/m0/s1
InChIKeyXLAOKRJFKFEAPS-VYENPZKTSA-N
MW317.39 g/mol
LogP3.28
Rot. Bonds4

About 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 95336142) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID95336142
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19N3O/c21-14-17-7-5-4-6-16(17)10-11-20(24)23-13-12-19(15-23)22-18-8-2-1-3-9-18/h1-11,19,22H,12-13,15H2/b11-10+/t19-/m0/s1
InChIKeyXLAOKRJFKFEAPS-VYENPZKTSA-N
XLogP3.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 98499166
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
4-[2-(2-cyanophenyl)ethenyl]piperazine-1-carboxylic acid
CID 173124105
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 75475815
2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 41311295
2-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479746
2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75402289
3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
CID 167982038
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 55888169

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 95336142) is 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)N1CC[C@H](Nc2ccccc2)C1.
What is the InChIKey of 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is XLAOKRJFKFEAPS-VYENPZKTSA-N. The full InChI is InChI=1S/C20H19N3O/c21-14-17-7-5-4-6-16(17)10-11-20(24)23-13-12-19(15-23)22-18-8-2-1-3-9-18/h1-11,19,22H,12-13,15H2/b11-10+/t19-/m0/s1.
What are the key properties of 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 95336142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).