N-[benzamido-(3-nitrophenyl)methyl]benzamide

C21H17N3O4 — CID 1371821

IUPACN-[benzamido-(3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H17N3O4/c25-20(15-8-3-1-4-9-15)22-19(17-12-7-13-18(14-17)24(27)28)23-21(26)16-10-5-2-6-11-16/h1-14,19H,(H,22,25)(H,23,26)
InChIKeyMEQFPOZTFFMNOY-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.45
Rot. Bonds6

About N-[benzamido-(3-nitrophenyl)methyl]benzamide

N-[benzamido-(3-nitrophenyl)methyl]benzamide (PubChem CID 1371821) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[benzamido-(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[benzamido-(3-nitrophenyl)methyl]benzamide
PubChem CID1371821
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN-[benzamido-(3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H17N3O4/c25-20(15-8-3-1-4-9-15)22-19(17-12-7-13-18(14-17)24(27)28)23-21(26)16-10-5-2-6-11-16/h1-14,19H,(H,22,25)(H,23,26)
InChIKeyMEQFPOZTFFMNOY-UHFFFAOYSA-N
XLogP3.45
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[benzamido-(3-nitrophenyl)methyl]benzamide?
The IUPAC name of N-[benzamido-(3-nitrophenyl)methyl]benzamide (CID 1371821) is N-[benzamido-(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for N-[benzamido-(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for N-[benzamido-(3-nitrophenyl)methyl]benzamide is O=C(NC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[benzamido-(3-nitrophenyl)methyl]benzamide?
The InChIKey is MEQFPOZTFFMNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-20(15-8-3-1-4-9-15)22-19(17-12-7-13-18(14-17)24(27)28)23-21(26)16-10-5-2-6-11-16/h1-14,19H,(H,22,25)(H,23,26).
What are the key properties of N-[benzamido-(3-nitrophenyl)methyl]benzamide?
N-[benzamido-(3-nitrophenyl)methyl]benzamide has a molecular weight of 375.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzamido-(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 1371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).