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

C21H18ClN3O4 — CID 23857410

IUPAC4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18ClN3O4/c1-29-17-7-4-6-16(12-17)24-21(26)14-9-10-19(20(11-14)25(27)28)23-13-15-5-2-3-8-18(15)22/h2-12,23H,13H2,1H3,(H,24,26)
InChIKeyGHRLQLAAQXNPEA-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.12
Rot. Bonds7

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

4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide (PubChem CID 23857410) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
PubChem CID23857410
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H18ClN3O4/c1-29-17-7-4-6-16(12-17)24-21(26)14-9-10-19(20(11-14)25(27)28)23-13-15-5-2-3-8-18(15)22/h2-12,23H,13H2,1H3,(H,24,26)
InChIKeyGHRLQLAAQXNPEA-UHFFFAOYSA-N
XLogP5.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.12
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

4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 159232431
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
5-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109233942
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
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
3-[(2-chlorophenyl)methoxy]-N-(3-methoxyphenyl)benzamide
CID 30155561
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 55342062
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide (CID 23857410) is 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide is COc1cccc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is GHRLQLAAQXNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-29-17-7-4-6-16(12-17)24-21(26)14-9-10-19(20(11-14)25(27)28)23-13-15-5-2-3-8-18(15)22/h2-12,23H,13H2,1H3,(H,24,26).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide?
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 411.85 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 23857410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).