N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H28FN3O3 — CID 155299223

IUPACN-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(F)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc(CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C32H28FN3O3/c1-22-18-27(33)15-14-26(22)20-29(36-31(38)25-10-6-3-7-11-25)32(39)35-28-16-12-23(13-17-28)19-30(37)34-21-24-8-4-2-5-9-24/h2-18,20H,19,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20+
InChIKeyKFFOIKYFNOHPRP-ZTKZIYFRSA-N
MW521.59 g/mol
LogP5.40
Rot. Bonds9

About N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 155299223) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID155299223
Molecular FormulaC32H28FN3O3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC NameN-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(F)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc(CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C32H28FN3O3/c1-22-18-27(33)15-14-26(22)20-29(36-31(38)25-10-6-3-7-11-25)32(39)35-28-16-12-23(13-17-28)19-30(37)34-21-24-8-4-2-5-9-24/h2-18,20H,19,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20+
InChIKeyKFFOIKYFNOHPRP-ZTKZIYFRSA-N
XLogP5.40
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 155299241
N-[(Z)-1-(4-chlorophenyl)-3-[4-[4-(furan-2-yl)-2-oxobutyl]anilino]-3-oxoprop-1-en-2-yl]benzamide;N-[(Z)-1-(4-chlorophenyl)-3-[4-[4-(4-methylphenyl)-2-oxobutyl]anilino]-3-oxoprop-1-en-2-yl]benzamide;N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-(2-oxo-3-phenylpropyl)anilino]prop-1-en-2-yl]benzamide;N-[(Z)-1-(4-fluoro-2-methylphenyl)-3-oxo-3-[4-(2-oxo-4-phenylbutyl)anilino]prop-1-en-2-yl]benzamide
CID 163557761
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-2-oxo-2-phenylacetamide
CID 139864247
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 156679976
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
N-benzyl-2-[4-[(4-fluorophenyl)methylamino]phenyl]acetamide
CID 46045383
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 155322588
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 155299223) is N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(F)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc(CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KFFOIKYFNOHPRP-ZTKZIYFRSA-N. The full InChI is InChI=1S/C32H28FN3O3/c1-22-18-27(33)15-14-26(22)20-29(36-31(38)25-10-6-3-7-11-25)32(39)35-28-16-12-23(13-17-28)19-30(37)34-21-24-8-4-2-5-9-24/h2-18,20H,19,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20+.
What are the key properties of N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.59 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 155299223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).