4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide

C15H15N3O4 — CID 9111224

IUPAC4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
SMILESCOc1cccc(CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O4/c1-22-12-4-2-3-10(7-12)9-17-13-6-5-11(15(16)19)8-14(13)18(20)21/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyRNBNMAQQOAXXRZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.31
Rot. Bonds6

About 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide

4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide (PubChem CID 9111224) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
PubChem CID9111224
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
SMILESCOc1cccc(CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O4/c1-22-12-4-2-3-10(7-12)9-17-13-6-5-11(15(16)19)8-14(13)18(20)21/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyRNBNMAQQOAXXRZ-UHFFFAOYSA-N
XLogP2.31
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.31
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'}

Analyze 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
3-nitro-4-[(2-phenylmethoxy-4-pyridinyl)methylamino]benzamide
CID 60505262
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 159232431
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide (CID 9111224) is 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide is COc1cccc(CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The InChIKey is RNBNMAQQOAXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-22-12-4-2-3-10(7-12)9-17-13-6-5-11(15(16)19)8-14(13)18(20)21/h2-8,17H,9H2,1H3,(H2,16,19).
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide?
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide has a molecular weight of 301.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide is sourced from PubChem (CID 9111224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).