N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

C19H17ClN2O — CID 4083791

IUPACN-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-13(2)15-9-7-14(8-10-15)11-16(12-21)19(23)22-18-6-4-3-5-17(18)20/h3-11,13H,1-2H3,(H,22,23)
InChIKeyMKPPYUAYRSMHRT-UHFFFAOYSA-N
MW324.81 g/mol
LogP5.01
Rot. Bonds4

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

N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4083791) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID4083791
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC NameN-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-13(2)15-9-7-14(8-10-15)11-16(12-21)19(23)22-18-6-4-3-5-17(18)20/h3-11,13H,1-2H3,(H,22,23)
InChIKeyMKPPYUAYRSMHRT-UHFFFAOYSA-N
XLogP5.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.81
LogP ≤ 55.01
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-(2-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3965385
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542423
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19227280

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 4083791) is N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=C(C#N)C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is MKPPYUAYRSMHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-13(2)15-9-7-14(8-10-15)11-16(12-21)19(23)22-18-6-4-3-5-17(18)20/h3-11,13H,1-2H3,(H,22,23).
What are the key properties of N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 324.81 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).