(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C24H31FN2O — CID 59031522

IUPAC(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NC(C)C
InChIInChI=1S/C24H31FN2O/c1-14(2)26-23-9-8-19(13-22(23)25)21-12-16(5)20(10-17(21)6)11-18(7)24(28)27-15(3)4/h8-15,26H,1-7H3,(H,27,28)/b18-11+
InChIKeyZQBMYNFOEALSPL-WOJGMQOQSA-N
MW382.52 g/mol
LogP5.86
Rot. Bonds6

About (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 59031522) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
PubChem CID59031522
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NC(C)C
InChIInChI=1S/C24H31FN2O/c1-14(2)26-23-9-8-19(13-22(23)25)21-12-16(5)20(10-17(21)6)11-18(7)24(28)27-15(3)4/h8-15,26H,1-7H3,(H,27,28)/b18-11+
InChIKeyZQBMYNFOEALSPL-WOJGMQOQSA-N
XLogP5.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031309
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 73036200
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031465
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 59031506
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713
(Z)-2-acetamido-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
CID 59031194

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 59031522) is (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is ZQBMYNFOEALSPL-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-14(2)26-23-9-8-19(13-22(23)25)21-12-16(5)20(10-17(21)6)11-18(7)24(28)27-15(3)4/h8-15,26H,1-7H3,(H,27,28)/b18-11+.
What are the key properties of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 382.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).