(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

C21H22BrN3O — CID 108830137

IUPAC(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)ccc1Br
InChIInChI=1S/C21H22BrN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-19-9-10-20(22)16(3)11-19/h4-11,13,15,24H,14H2,1-3H3/b18-13-
InChIKeySCJYMEMVFDMETO-AQTBWJFISA-N
MW412.33 g/mol
LogP5.01
Rot. Bonds6

About (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108830137) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108830137
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)ccc1Br
InChIInChI=1S/C21H22BrN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-19-9-10-20(22)16(3)11-19/h4-11,13,15,24H,14H2,1-3H3/b18-13-
InChIKeySCJYMEMVFDMETO-AQTBWJFISA-N
XLogP5.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.01
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-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179
(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011
(Z)-N-benzyl-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830118
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830128
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (CID 108830137) is (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is Cc1cc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)ccc1Br.
What is the InChIKey of (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is SCJYMEMVFDMETO-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-19-9-10-20(22)16(3)11-19/h4-11,13,15,24H,14H2,1-3H3/b18-13-.
What are the key properties of (Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 412.33 g/mol, XLogP of 5.01, 6 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-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).