4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile

C23H19N3O — CID 155819053

IUPAC4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C(\NCc2ccc(N)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H19N3O/c24-15-17-6-10-20(11-7-17)23(27)14-22(19-4-2-1-3-5-19)26-16-18-8-12-21(25)13-9-18/h1-14,26H,16,25H2/b22-14-
InChIKeyGPAUEKNFIAHWPF-HMAPJEAMSA-N
MW353.43 g/mol
LogP4.15
Rot. Bonds6

About 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile

4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile (PubChem CID 155819053) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile
PubChem CID155819053
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C(\NCc2ccc(N)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H19N3O/c24-15-17-6-10-20(11-7-17)23(27)14-22(19-4-2-1-3-5-19)26-16-18-8-12-21(25)13-9-18/h1-14,26H,16,25H2/b22-14-
InChIKeyGPAUEKNFIAHWPF-HMAPJEAMSA-N
XLogP4.15
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(4-aminophenyl)methylamino]-3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 155819022
(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 155819078
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(4-cyanophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110473207
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]acetic acid
CID 102299581
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110483777
N-[(4-cyanophenyl)methyl]-N'-phenyloxamide
CID 166188116
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile (CID 155819053) is 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C(\NCc2ccc(N)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile?
The InChIKey is GPAUEKNFIAHWPF-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H19N3O/c24-15-17-6-10-20(11-7-17)23(27)14-22(19-4-2-1-3-5-19)26-16-18-8-12-21(25)13-9-18/h1-14,26H,16,25H2/b22-14-.
What are the key properties of 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile?
4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[(4-aminophenyl)methylamino]-3-phenylprop-2-enoyl]benzonitrile is sourced from PubChem (CID 155819053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).