3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide

C17H19N3O4 — CID 585373

IUPAC3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O4/c1-24-16-5-2-4-13(12-16)17(21)19-11-3-10-18-14-6-8-15(9-7-14)20(22)23/h2,4-9,12,18H,3,10-11H2,1H3,(H,19,21)
InChIKeyKCPDZVIDKGXMJA-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.84
Rot. Bonds8

About 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide

3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide (PubChem CID 585373) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
PubChem CID585373
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O4/c1-24-16-5-2-4-13(12-16)17(21)19-11-3-10-18-14-6-8-15(9-7-14)20(22)23/h2,4-9,12,18H,3,10-11H2,1H3,(H,19,21)
InChIKeyKCPDZVIDKGXMJA-UHFFFAOYSA-N
XLogP2.84
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
CID 133467918
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-(2-tert-butylsulfanylethyl)-3-methoxybenzamide
CID 71879808
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
3-methoxy-N-tridecylbenzamide
CID 139819898
N-(6-bromohexyl)-3-methoxybenzamide
CID 114008510
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide (CID 585373) is 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide is COc1cccc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide?
The InChIKey is KCPDZVIDKGXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-16-5-2-4-13(12-16)17(21)19-11-3-10-18-14-6-8-15(9-7-14)20(22)23/h2,4-9,12,18H,3,10-11H2,1H3,(H,19,21).
What are the key properties of 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide?
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide has a molecular weight of 329.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide is sourced from PubChem (CID 585373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).