1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone

C20H17N3O3 — CID 133332757

IUPAC1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3/c1-14(24)17-8-9-19(20(11-17)23(25)26)22-12-15-4-6-16(7-5-15)18-3-2-10-21-13-18/h2-11,13,22H,12H2,1H3
InChIKeyAJGYLJKQSANKCC-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.47
Rot. Bonds6

About 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone

1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone (PubChem CID 133332757) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
PubChem CID133332757
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3/c1-14(24)17-8-9-19(20(11-17)23(25)26)22-12-15-4-6-16(7-5-15)18-3-2-10-21-13-18/h2-11,13,22H,12H2,1H3
InChIKeyAJGYLJKQSANKCC-UHFFFAOYSA-N
XLogP4.47
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
CID 26035709
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
CID 19742877
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
CID 133367463

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone (CID 133332757) is 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone is CC(=O)c1ccc(NCc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone?
The InChIKey is AJGYLJKQSANKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-14(24)17-8-9-19(20(11-17)23(25)26)22-12-15-4-6-16(7-5-15)18-3-2-10-21-13-18/h2-11,13,22H,12H2,1H3.
What are the key properties of 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone?
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone has a molecular weight of 347.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone is sourced from PubChem (CID 133332757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).