N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C25H23N3O2 — CID 124657436

IUPACN-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESNc1ccccc1CNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H23N3O2/c26-22-16-8-7-15-21(22)18-27-25(30)23(17-9-12-19-10-3-1-4-11-19)28-24(29)20-13-5-2-6-14-20/h1-17H,18,26H2,(H,27,30)(H,28,29)/b12-9+,23-17+
InChIKeyQJHKYXLOVNOGLH-ZWGHNKAYSA-N
MW397.48 g/mol
LogP3.91
Rot. Bonds7

About N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 124657436) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID124657436
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC NameN-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESNc1ccccc1CNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H23N3O2/c26-22-16-8-7-15-21(22)18-27-25(30)23(17-9-12-19-10-3-1-4-11-19)28-24(29)20-13-5-2-6-14-20/h1-17H,18,26H2,(H,27,30)(H,28,29)/b12-9+,23-17+
InChIKeyQJHKYXLOVNOGLH-ZWGHNKAYSA-N
XLogP3.91
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.91
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 124657330
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
CID 124657293
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
CID 3459016
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(5-bromo-2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057689
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057770
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 124657436) is N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is Nc1ccccc1CNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is QJHKYXLOVNOGLH-ZWGHNKAYSA-N. The full InChI is InChI=1S/C25H23N3O2/c26-22-16-8-7-15-21(22)18-27-25(30)23(17-9-12-19-10-3-1-4-11-19)28-24(29)20-13-5-2-6-14-20/h1-17H,18,26H2,(H,27,30)(H,28,29)/b12-9+,23-17+.
What are the key properties of N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 124657436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).