(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide

C21H22ClN3O — CID 108829897

IUPAC(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-16(2)25(15-18-6-4-3-5-7-18)21(26)19(12-23)14-24-13-17-8-10-20(22)11-9-17/h3-11,14,16,24H,13,15H2,1-2H3/b19-14-
InChIKeyMKYMUBZLRJKQDH-RGEXLXHISA-N
MW367.88 g/mol
LogP4.27
Rot. Bonds7

About (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108829897) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108829897
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-16(2)25(15-18-6-4-3-5-7-18)21(26)19(12-23)14-24-13-17-8-10-20(22)11-9-17/h3-11,14,16,24H,13,15H2,1-2H3/b19-14-
InChIKeyMKYMUBZLRJKQDH-RGEXLXHISA-N
XLogP4.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-N-benzyl-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830118
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide (CID 108829897) is (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is MKYMUBZLRJKQDH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-16(2)25(15-18-6-4-3-5-7-18)21(26)19(12-23)14-24-13-17-8-10-20(22)11-9-17/h3-11,14,16,24H,13,15H2,1-2H3/b19-14-.
What are the key properties of (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 367.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).