N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide

C21H18N2O4 — CID 1007248

IUPACN-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O4/c1-27-18-13-11-17(12-14-18)22(15-16-7-3-2-4-8-16)21(24)19-9-5-6-10-20(19)23(25)26/h2-14H,15H2,1H3
InChIKeyLHFNLYAVGBWPEB-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.45
Rot. Bonds6

About N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide

N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide (PubChem CID 1007248) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide
PubChem CID1007248
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O4/c1-27-18-13-11-17(12-14-18)22(15-16-7-3-2-4-8-16)21(24)19-9-5-6-10-20(19)23(25)26/h2-14H,15H2,1H3
InChIKeyLHFNLYAVGBWPEB-UHFFFAOYSA-N
XLogP4.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide?
The IUPAC name of N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide (CID 1007248) is N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide is COc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide?
The InChIKey is LHFNLYAVGBWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-18-13-11-17(12-14-18)22(15-16-7-3-2-4-8-16)21(24)19-9-5-6-10-20(19)23(25)26/h2-14H,15H2,1H3.
What are the key properties of N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide?
N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide has a molecular weight of 362.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-methoxyphenyl)-2-nitrobenzamide is sourced from PubChem (CID 1007248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).