N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide

C20H17ClN4O3 — CID 2928992

IUPACN-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-4-5-15(9-18(13)21)24-20(26)17-10-16(25(27)28)6-7-19(17)23-12-14-3-2-8-22-11-14/h2-11,23H,12H2,1H3,(H,24,26)
InChIKeyOXWMAPYAXGSTOP-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.82
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide

N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide (PubChem CID 2928992) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide
PubChem CID2928992
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-4-5-15(9-18(13)21)24-20(26)17-10-16(25(27)28)6-7-19(17)23-12-14-3-2-8-22-11-14/h2-11,23H,12H2,1H3,(H,24,26)
InChIKeyOXWMAPYAXGSTOP-UHFFFAOYSA-N
XLogP4.82
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.82
H-Bond Donors ≤ 52
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

2-Chloro-5-nitro-N-4-pyridinylbenzamide
CID 2777391
N-(4-Chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
CID 9797919
5-Nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
CID 2906793
2-chloro-5-nitro-N-(pyridin-3-yl)benzamide
CID 765306
4-Chloro-5-Nitro-2-[(Pyridin-3-Ylmethyl)amino]benzamide
CID 25161461
N-[4-(2-Chloro-benzoylamino)-phenyl]-nicotinamide
CID 1124627
N-(2-chloropyridin-3-yl)-5-methyl-2-nitrobenzamide
CID 3440161
4-[(2-chlorophenyl)methyl-(3-methylbut-2-enyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49857913
4-[[(E)-but-2-enyl]-[(2-chlorophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 49857914
4-chloro-2-nitro-N-(pyridin-3-yl)benzamide
CID 603617
3-Pyridinecarboxamide, N-(3-chloro-2-methylphenyl)-
CID 676065
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 2891808

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide (CID 2928992) is N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide?
The InChIKey is OXWMAPYAXGSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-13-4-5-15(9-18(13)21)24-20(26)17-10-16(25(27)28)6-7-19(17)23-12-14-3-2-8-22-11-14/h2-11,23H,12H2,1H3,(H,24,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide?
N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide has a molecular weight of 396.83 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide is sourced from PubChem (CID 2928992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).