4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide

C21H18ClN3O3 — CID 4676214

IUPAC4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-14-6-9-17(10-7-14)24-21(26)15-8-11-19(20(12-15)25(27)28)23-13-16-4-2-3-5-18(16)22/h2-12,23H,13H2,1H3,(H,24,26)
InChIKeyMVKMKOLRGXDGHJ-UHFFFAOYSA-N
MW395.85 g/mol
LogP5.42
Rot. Bonds6

About 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide

4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 4676214) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID4676214
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-14-6-9-17(10-7-14)24-21(26)15-8-11-19(20(12-15)25(27)28)23-13-16-4-2-3-5-18(16)22/h2-12,23H,13H2,1H3,(H,24,26)
InChIKeyMVKMKOLRGXDGHJ-UHFFFAOYSA-N
XLogP5.42
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.85
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
CID 119583080

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide (CID 4676214) is 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is MVKMKOLRGXDGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-14-6-9-17(10-7-14)24-21(26)15-8-11-19(20(12-15)25(27)28)23-13-16-4-2-3-5-18(16)22/h2-12,23H,13H2,1H3,(H,24,26).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide?
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 395.85 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 4676214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).