4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide

C13H19N3O5 — CID 43808791

IUPAC4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
SMILESCNCCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-14-5-4-6-15-13(17)9-7-11(20-2)12(21-3)8-10(9)16(18)19/h7-8,14H,4-6H2,1-3H3,(H,15,17)
InChIKeyUTJYIBCPWHSOMK-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.95
Rot. Bonds8

About 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide

4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide (PubChem CID 43808791) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
PubChem CID43808791
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
SMILESCNCCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-14-5-4-6-15-13(17)9-7-11(20-2)12(21-3)8-10(9)16(18)19/h7-8,14H,4-6H2,1-3H3,(H,15,17)
InChIKeyUTJYIBCPWHSOMK-UHFFFAOYSA-N
XLogP0.95
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-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

5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542058

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide (CID 43808791) is 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide is CNCCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide?
The InChIKey is UTJYIBCPWHSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-14-5-4-6-15-13(17)9-7-11(20-2)12(21-3)8-10(9)16(18)19/h7-8,14H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide is sourced from PubChem (CID 43808791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).