(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H21BrN2O — CID 53268116

IUPAC(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H21BrN2O/c1-4-15-7-10-20(19(22)12-15)24-21(25)18(13-23)11-16-5-8-17(9-6-16)14(2)3/h5-12,14H,4H2,1-3H3,(H,24,25)/b18-11+
InChIKeyLPRCUJWCKLPYTI-WOJGMQOQSA-N
MW397.32 g/mol
LogP5.68
Rot. Bonds5

About (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 53268116) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID53268116
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H21BrN2O/c1-4-15-7-10-20(19(22)12-15)24-21(25)18(13-23)11-16-5-8-17(9-6-16)14(2)3/h5-12,14H,4H2,1-3H3,(H,24,25)/b18-11+
InChIKeyLPRCUJWCKLPYTI-WOJGMQOQSA-N
XLogP5.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.68
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
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19227280
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
N-(2-bromo-4-ethylphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 53268011
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 53268116) is (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)c(Br)c1.
What is the InChIKey of (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is LPRCUJWCKLPYTI-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-4-15-7-10-20(19(22)12-15)24-21(25)18(13-23)11-16-5-8-17(9-6-16)14(2)3/h5-12,14H,4H2,1-3H3,(H,24,25)/b18-11+.
What are the key properties of (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 397.32 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 53268116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).