N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide

C20H19ClN2O — CID 4304434

IUPACN-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)C(C#N)=Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H19ClN2O/c1-2-3-6-15-9-11-18(12-10-15)23-20(24)17(14-22)13-16-7-4-5-8-19(16)21/h4-5,7-13H,2-3,6H2,1H3,(H,23,24)
InChIKeyBNLXSCRYSZUVDH-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.23
Rot. Bonds6

About N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide

N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 4304434) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID4304434
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC NameN-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)C(C#N)=Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H19ClN2O/c1-2-3-6-15-9-11-18(12-10-15)23-20(24)17(14-22)13-16-7-4-5-8-19(16)21/h4-5,7-13H,2-3,6H2,1H3,(H,23,24)
InChIKeyBNLXSCRYSZUVDH-UHFFFAOYSA-N
XLogP5.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108828034
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
CID 76860112
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 52683235
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 4304434) is N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide is CCCCc1ccc(NC(=O)C(C#N)=Cc2ccccc2Cl)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is BNLXSCRYSZUVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-2-3-6-15-9-11-18(12-10-15)23-20(24)17(14-22)13-16-7-4-5-8-19(16)21/h4-5,7-13H,2-3,6H2,1H3,(H,23,24).
What are the key properties of N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 338.84 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4304434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).