N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride

C17H27ClN4O3 — CID 119499237

IUPACN-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-6-9-20(10-7-12)15-4-3-14(11-16(15)21(23)24)17(22)19-8-5-13(2)18;/h3-4,11-13H,5-10,18H2,1-2H3,(H,19,22);1H
InChIKeyRBAHNTFFAOXGJB-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.72
Rot. Bonds6

About N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride

N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 119499237) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
PubChem CID119499237
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC NameN-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-6-9-20(10-7-12)15-4-3-14(11-16(15)21(23)24)17(22)19-8-5-13(2)18;/h3-4,11-13H,5-10,18H2,1-2H3,(H,19,22);1H
InChIKeyRBAHNTFFAOXGJB-UHFFFAOYSA-N
XLogP2.72
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride (CID 119499237) is N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride is CC(N)CCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is RBAHNTFFAOXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-12-6-9-20(10-7-12)15-4-3-14(11-16(15)21(23)24)17(22)19-8-5-13(2)18;/h3-4,11-13H,5-10,18H2,1-2H3,(H,19,22);1H.
What are the key properties of N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119499237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).