N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide

C29H26FN3O2 — CID 143788196

IUPACN-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
SMILESCc1ccc(C(=O)Nc2ccccc2N)cc1.NC(=O)/C(=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H12FNO.C14H14N2O/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12;1-10-6-8-11(9-7-10)14(17)16-13-5-3-2-4-12(13)15/h1-10H,(H2,17,18);2-9H,15H2,1H3,(H,16,17)/b14-10+;
InChIKeyPHBSPJBMHYAXLU-KMZJGFRYSA-N
MW467.54 g/mol
LogP5.68
Rot. Bonds5

About N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide

N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide (PubChem CID 143788196) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
PubChem CID143788196
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC NameN-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
SMILESCc1ccc(C(=O)Nc2ccccc2N)cc1.NC(=O)/C(=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H12FNO.C14H14N2O/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12;1-10-6-8-11(9-7-10)14(17)16-13-5-3-2-4-12(13)15/h1-10H,(H2,17,18);2-9H,15H2,1H3,(H,16,17)/b14-10+;
InChIKeyPHBSPJBMHYAXLU-KMZJGFRYSA-N
XLogP5.68
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-methylbenzamide;(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788229
(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788197
N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 25265023
N-(2-aminophenyl)-4-[(Z)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]benzamide
CID 68769109
N-(2-aminophenyl)-4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]benzamide
CID 59575560
N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
CID 87445597
N-(2-aminophenyl)-3-fluoro-5-methylbenzamide
CID 112701162
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
2-[(4-fluorobenzoyl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107441
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
N-(2-aminophenyl)-4-[3-(2,5-difluorophenyl)prop-2-enoyl]benzamide
CID 68978674

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide (CID 143788196) is N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide is Cc1ccc(C(=O)Nc2ccccc2N)cc1.NC(=O)/C(=C/c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide?
The InChIKey is PHBSPJBMHYAXLU-KMZJGFRYSA-N. The full InChI is InChI=1S/C15H12FNO.C14H14N2O/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12;1-10-6-8-11(9-7-10)14(17)16-13-5-3-2-4-12(13)15/h1-10H,(H2,17,18);2-9H,15H2,1H3,(H,16,17)/b14-10+;.
What are the key properties of N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide?
N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide has a molecular weight of 467.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 143788196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).