4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide

C21H19N3O4 — CID 25175134

IUPAC4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,25)
InChIKeyOBEOZMSRMXLBRS-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.47
Rot. Bonds7

About 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide

4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide (PubChem CID 25175134) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
PubChem CID25175134
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,25)
InChIKeyOBEOZMSRMXLBRS-UHFFFAOYSA-N
XLogP4.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide (CID 25175134) is 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide is COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is OBEOZMSRMXLBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,25).
What are the key properties of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 25175134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).