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

C13H19N3O5 — CID 120833156

IUPAC4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
SMILESCNC(C)CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-8(14-2)7-15-13(17)9-5-11(20-3)12(21-4)6-10(9)16(18)19/h5-6,8,14H,7H2,1-4H3,(H,15,17)
InChIKeyVOSBPWFUQFFSLG-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.95
Rot. Bonds7

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

4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide (PubChem CID 120833156) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
PubChem CID120833156
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
SMILESCNC(C)CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-8(14-2)7-15-13(17)9-5-11(20-3)12(21-4)6-10(9)16(18)19/h5-6,8,14H,7H2,1-4H3,(H,15,17)
InChIKeyVOSBPWFUQFFSLG-UHFFFAOYSA-N
XLogP0.95
TPSA102.73 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 ≤ 50.95
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'}

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Related Compounds

4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
CID 120830990
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
4,5-dimethoxy-2-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120827462
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90534423
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90623793

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide (CID 120833156) is 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide is CNC(C)CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide?
The InChIKey is VOSBPWFUQFFSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(14-2)7-15-13(17)9-5-11(20-3)12(21-4)6-10(9)16(18)19/h5-6,8,14H,7H2,1-4H3,(H,15,17).
What are the key properties of 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide is sourced from PubChem (CID 120833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).