3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

C21H22N2O — CID 4542593

IUPAC3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-15-5-11-19(12-6-15)23-20(24)17(14-22)13-16-7-9-18(10-8-16)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyXIGGVWQCJRSASC-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.84
Rot. Bonds3

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

3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 4542593) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID4542593
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-15-5-11-19(12-6-15)23-20(24)17(14-22)13-16-7-9-18(10-8-16)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyXIGGVWQCJRSASC-UHFFFAOYSA-N
XLogP4.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.84
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

(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 948947
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
2-cyano-3-(4-methylphenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 3336662
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 4542593) is 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is XIGGVWQCJRSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-5-11-19(12-6-15)23-20(24)17(14-22)13-16-7-9-18(10-8-16)21(2,3)4/h5-13H,1-4H3,(H,23,24).
What are the key properties of 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).