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

C20H17ClN4O3 — CID 2902965

IUPACN-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-4-6-16(10-17(13)21)24-20(26)15-5-7-18(19(9-15)25(27)28)23-12-14-3-2-8-22-11-14/h2-11,23H,12H2,1H3,(H,24,26)
InChIKeyBKDCULWLRCBAPC-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.82
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide (PubChem CID 2902965) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
PubChem CID2902965
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-4-6-16(10-17(13)21)24-20(26)15-5-7-18(19(9-15)25(27)28)23-12-14-3-2-8-22-11-14/h2-11,23H,12H2,1H3,(H,24,26)
InChIKeyBKDCULWLRCBAPC-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

N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047684
5-N-(3-chloro-4-methylphenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106049
N-(3-chloro-4-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213171
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1055047
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide (CID 2902965) is N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide is Cc1ccc(NC(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide?
The InChIKey is BKDCULWLRCBAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-13-4-6-16(10-17(13)21)24-20(26)15-5-7-18(19(9-15)25(27)28)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)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide?
N-(3-chloro-4-methylphenyl)-3-nitro-4-(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)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide is sourced from PubChem (CID 2902965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).