(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H22N2O — CID 698847

IUPAC(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H22N2O/c1-14(2)18-9-7-17(8-10-18)12-19(13-22)21(24)23-20-11-15(3)5-6-16(20)4/h5-12,14H,1-4H3,(H,23,24)/b19-12+
InChIKeyCNLCUSKKNUKEQE-XDHOZWIPSA-N
MW318.42 g/mol
LogP4.97
Rot. Bonds4

About (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 698847) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID698847
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H22N2O/c1-14(2)18-9-7-17(8-10-18)12-19(13-22)21(24)23-20-11-15(3)5-6-16(20)4/h5-12,14H,1-4H3,(H,23,24)/b19-12+
InChIKeyCNLCUSKKNUKEQE-XDHOZWIPSA-N
XLogP4.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 698847) is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is CNLCUSKKNUKEQE-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N2O/c1-14(2)18-9-7-17(8-10-18)12-19(13-22)21(24)23-20-11-15(3)5-6-16(20)4/h5-12,14H,1-4H3,(H,23,24)/b19-12+.
What are the key properties of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).