N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide

C13H20N4O3 — CID 83000114

IUPACN-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
SMILESCNCC(C)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-9(7-14-2)8-16-11-5-4-10(13(18)15-3)6-12(11)17(19)20/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyPWSMZLZJIQYSIX-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.22
Rot. Bonds7

About N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide

N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide (PubChem CID 83000114) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
PubChem CID83000114
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
SMILESCNCC(C)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-9(7-14-2)8-16-11-5-4-10(13(18)15-3)6-12(11)17(19)20/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyPWSMZLZJIQYSIX-UHFFFAOYSA-N
XLogP1.22
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide (CID 83000114) is N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide is CNCC(C)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide?
The InChIKey is PWSMZLZJIQYSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(7-14-2)8-16-11-5-4-10(13(18)15-3)6-12(11)17(19)20/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide?
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide has a molecular weight of 280.33 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 83000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).