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

C22H25N3O — CID 108830077

IUPAC(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C22H25N3O/c1-4-19-12-8-9-13-21(19)24-15-20(14-23)22(26)25(17(2)3)16-18-10-6-5-7-11-18/h5-13,15,17,24H,4,16H2,1-3H3/b20-15-
InChIKeySHLJIXRAISHPJC-HKWRFOASSA-N
MW347.46 g/mol
LogP4.51
Rot. Bonds7

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

(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide (PubChem CID 108830077) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
PubChem CID108830077
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C22H25N3O/c1-4-19-12-8-9-13-21(19)24-15-20(14-23)22(26)25(17(2)3)16-18-10-6-5-7-11-18/h5-13,15,17,24H,4,16H2,1-3H3/b20-15-
InChIKeySHLJIXRAISHPJC-HKWRFOASSA-N
XLogP4.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.51
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-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(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
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-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976
(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830128
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide (CID 108830077) is (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide is CCc1ccccc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide?
The InChIKey is SHLJIXRAISHPJC-HKWRFOASSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-19-12-8-9-13-21(19)24-15-20(14-23)22(26)25(17(2)3)16-18-10-6-5-7-11-18/h5-13,15,17,24H,4,16H2,1-3H3/b20-15-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).