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

C22H23N3O2 — CID 108829942

IUPAC(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H23N3O2/c1-16(2)25(15-18-7-5-4-6-8-18)22(27)20(13-23)14-24-21-11-9-19(10-12-21)17(3)26/h4-12,14,16,24H,15H2,1-3H3/b20-14-
InChIKeyWQTYJWYLUDZNBB-ZHZULCJRSA-N
MW361.45 g/mol
LogP4.15
Rot. Bonds7

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

(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108829942) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108829942
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H23N3O2/c1-16(2)25(15-18-7-5-4-6-8-18)22(27)20(13-23)14-24-21-11-9-19(10-12-21)17(3)26/h4-12,14,16,24H,15H2,1-3H3/b20-14-
InChIKeyWQTYJWYLUDZNBB-ZHZULCJRSA-N
XLogP4.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830137
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(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
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-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide (CID 108829942) is (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide is CC(=O)c1ccc(N/C=C(/C#N)C(=O)N(Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is WQTYJWYLUDZNBB-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16(2)25(15-18-7-5-4-6-8-18)22(27)20(13-23)14-24-21-11-9-19(10-12-21)17(3)26/h4-12,14,16,24H,15H2,1-3H3/b20-14-.
What are the key properties of (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).