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

C21H22ClN3O — CID 108830011

IUPAC(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1cc(Cl)ccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22ClN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-20-10-9-19(22)11-16(20)3/h4-11,13,15,24H,14H2,1-3H3/b18-13-
InChIKeyHFBRUCABVJZWGK-AQTBWJFISA-N
MW367.88 g/mol
LogP4.91
Rot. Bonds6

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

(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108830011) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108830011
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1cc(Cl)ccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22ClN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-20-10-9-19(22)11-16(20)3/h4-11,13,15,24H,14H2,1-3H3/b18-13-
InChIKeyHFBRUCABVJZWGK-AQTBWJFISA-N
XLogP4.91
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.91
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-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830128
(Z)-N-benzyl-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830118
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830137
(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-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (CID 108830011) is (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is Cc1cc(Cl)ccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is HFBRUCABVJZWGK-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-15(2)25(14-17-7-5-4-6-8-17)21(26)18(12-23)13-24-20-10-9-19(22)11-16(20)3/h4-11,13,15,24H,14H2,1-3H3/b18-13-.
What are the key properties of (Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 367.88 g/mol, XLogP of 4.91, 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-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).