N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide

C16H25N5O3 — CID 133287211

IUPACN-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N5O3/c1-12(20-8-6-19(3)7-9-20)11-18-14-5-4-13(16(22)17-2)10-15(14)21(23)24/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,17,22)
InChIKeySFGOGNNJMFDIJT-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.00
Rot. Bonds6

About N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide

N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide (PubChem CID 133287211) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
PubChem CID133287211
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC NameN-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N5O3/c1-12(20-8-6-19(3)7-9-20)11-18-14-5-4-13(16(22)17-2)10-15(14)21(23)24/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,17,22)
InChIKeySFGOGNNJMFDIJT-UHFFFAOYSA-N
XLogP1.00
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.00
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-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide (CID 133287211) is N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide is CNC(=O)c1ccc(NCC(C)N2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide?
The InChIKey is SFGOGNNJMFDIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-12(20-8-6-19(3)7-9-20)11-18-14-5-4-13(16(22)17-2)10-15(14)21(23)24/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,17,22).
What are the key properties of N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide?
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide has a molecular weight of 335.41 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide is sourced from PubChem (CID 133287211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).