N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide

C17H13ClN2O — CID 2865855

IUPACN-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-4-2-3-5-13(12)10-14(11-19)17(21)20-16-8-6-15(18)7-9-16/h2-10H,1H3,(H,20,21)
InChIKeyDSNXBOOYCFLBBY-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.19
Rot. Bonds3

About N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide (PubChem CID 2865855) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
PubChem CID2865855
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-4-2-3-5-13(12)10-14(11-19)17(21)20-16-8-6-15(18)7-9-16/h2-10H,1H3,(H,20,21)
InChIKeyDSNXBOOYCFLBBY-UHFFFAOYSA-N
XLogP4.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.19
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

N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 4128330
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
2-acetamido-N-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enamide
CID 4929239
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
CID 50856134
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide (CID 2865855) is N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide is Cc1ccccc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is DSNXBOOYCFLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-4-2-3-5-13(12)10-14(11-19)17(21)20-16-8-6-15(18)7-9-16/h2-10H,1H3,(H,20,21).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 296.76 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2865855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).