N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide

C29H24FN3O2 — CID 87445597

IUPACN-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
SMILES[3H]C(=C(C(=O)NCc1ccccc1)c1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H24FN3O2/c30-24-16-14-22(15-17-24)25(29(35)32-19-21-6-2-1-3-7-21)18-20-10-12-23(13-11-20)28(34)33-27-9-5-4-8-26(27)31/h1-18H,19,31H2,(H,32,35)(H,33,34)/i18T
InChIKeyCDDWGPRSHDHJJG-TXDDHSHZSA-N
MW467.54 g/mol
LogP5.52
Rot. Bonds7

About N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide

N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide (PubChem CID 87445597) has the molecular formula C29H24FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
PubChem CID87445597
Molecular FormulaC29H24FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC NameN-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
SMILES[3H]C(=C(C(=O)NCc1ccccc1)c1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H24FN3O2/c30-24-16-14-22(15-17-24)25(29(35)32-19-21-6-2-1-3-7-21)18-20-10-12-23(13-11-20)28(34)33-27-9-5-4-8-26(27)31/h1-18H,19,31H2,(H,32,35)(H,33,34)/i18T
InChIKeyCDDWGPRSHDHJJG-TXDDHSHZSA-N
XLogP5.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.52
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-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 25265023
methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 25265171
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 59475036
N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788196
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
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
1-(2-aminophenyl)-3-benzylurea
CID 86135193
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide (CID 87445597) is N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide is [3H]C(=C(C(=O)NCc1ccccc1)c1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide?
The InChIKey is CDDWGPRSHDHJJG-TXDDHSHZSA-N. The full InChI is InChI=1S/C29H24FN3O2/c30-24-16-14-22(15-17-24)25(29(35)32-19-21-6-2-1-3-7-21)18-20-10-12-23(13-11-20)28(34)33-27-9-5-4-8-26(27)31/h1-18H,19,31H2,(H,32,35)(H,33,34)/i18T.
What are the key properties of N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide?
N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide has a molecular weight of 467.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide is sourced from PubChem (CID 87445597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).