1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one

C23H20N2O3 — CID 159885753

IUPAC1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3/c26-22(16-13-18-11-14-21(15-12-18)25(27)28)23(20-9-5-2-6-10-20)24-17-19-7-3-1-4-8-19/h1-16,23-24H,17H2
InChIKeyQJLPYAYKZQXEMA-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.71
Rot. Bonds8

About 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one

1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one (PubChem CID 159885753) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
PubChem CID159885753
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3/c26-22(16-13-18-11-14-21(15-12-18)25(27)28)23(20-9-5-2-6-10-20)24-17-19-7-3-1-4-8-19/h1-16,23-24H,17H2
InChIKeyQJLPYAYKZQXEMA-UHFFFAOYSA-N
XLogP4.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
CID 173299996
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961271

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one?
The IUPAC name of 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one (CID 159885753) is 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one.
What is the SMILES notation for 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one?
The canonical SMILES for 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one?
The InChIKey is QJLPYAYKZQXEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-22(16-13-18-11-14-21(15-12-18)25(27)28)23(20-9-5-2-6-10-20)24-17-19-7-3-1-4-8-19/h1-16,23-24H,17H2.
What are the key properties of 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one?
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one has a molecular weight of 372.42 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one is sourced from PubChem (CID 159885753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).