N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide

C13H19N3O5 — CID 63253631

IUPACN-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(C)N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(14)4-5-15-13(17)9-6-11(20-2)12(21-3)7-10(9)16(18)19/h6-8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyCVNLOPRFJDRVPC-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.08
Rot. Bonds7

About N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide

N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 63253631) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID63253631
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(C)N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(14)4-5-15-13(17)9-6-11(20-2)12(21-3)7-10(9)16(18)19/h6-8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyCVNLOPRFJDRVPC-UHFFFAOYSA-N
XLogP1.08
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-aminobutyl)-4,5-dimethoxy-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

N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
CID 121132489

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide (CID 63253631) is N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCC(C)N)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is CVNLOPRFJDRVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(14)4-5-15-13(17)9-6-11(20-2)12(21-3)7-10(9)16(18)19/h6-8H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 63253631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).