2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide

C17H16ClNO — CID 686992

IUPAC2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)C(Cl)=Cc2ccccc2)cc1C
InChIInChI=1S/C17H16ClNO/c1-12-8-9-15(10-13(12)2)19-17(20)16(18)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)
InChIKeyLYGABTPJDFCLOW-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.52
Rot. Bonds3

About 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide

2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide (PubChem CID 686992) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
PubChem CID686992
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)C(Cl)=Cc2ccccc2)cc1C
InChIInChI=1S/C17H16ClNO/c1-12-8-9-15(10-13(12)2)19-17(20)16(18)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)
InChIKeyLYGABTPJDFCLOW-UHFFFAOYSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-anilinophenyl)-2-chloro-3-phenylprop-2-enamide
CID 909593
methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
CID 884962
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
(Z)-2,3-dichloro-N-(3,4-dimethylphenyl)-N'-methylbut-2-enediamide
CID 15592611
N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
CID 3331137
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
(Z)-2-acetamido-N-(3,4-dimethylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285888
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
N-(3,4-dimethylphenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9416088
N-(3,4-dimethylphenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515146
2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
CID 88653482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide?
The IUPAC name of 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide (CID 686992) is 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide is Cc1ccc(NC(=O)C(Cl)=Cc2ccccc2)cc1C.
What is the InChIKey of 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide?
The InChIKey is LYGABTPJDFCLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-8-9-15(10-13(12)2)19-17(20)16(18)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide?
2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide has a molecular weight of 285.77 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).