4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride

C13H19ClN4O3 — CID 120576187

IUPAC4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
SMILESCC1NCCCC1NC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-8-11(3-2-6-15-8)16-13(18)9-4-5-10(14)12(7-9)17(19)20;/h4-5,7-8,11,15H,2-3,6,14H2,1H3,(H,16,18);1H
InChIKeyNZQFZCDIAIZEFU-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.47
Rot. Bonds3

About 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride

4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 120576187) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
PubChem CID120576187
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
SMILESCC1NCCCC1NC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-8-11(3-2-6-15-8)16-13(18)9-4-5-10(14)12(7-9)17(19)20;/h4-5,7-8,11,15H,2-3,6,14H2,1H3,(H,16,18);1H
InChIKeyNZQFZCDIAIZEFU-UHFFFAOYSA-N
XLogP1.47
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120577814
4-amino-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide;hydrochloride
CID 119604801
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
3-bromo-4-methyl-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120575414
N-[(2R,3R)-2-methylpiperidin-3-yl]benzamide
CID 124511336
3-methyl-N-[(2S,3S)-2-methylpiperidin-3-yl]benzamide
CID 124515685
3-chloro-4-iodo-N-(2-methylpiperidin-3-yl)benzamide
CID 103209748
4-bromo-3-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 114695015

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride (CID 120576187) is 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride is CC1NCCCC1NC(=O)c1ccc(N)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is NZQFZCDIAIZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.ClH/c1-8-11(3-2-6-15-8)16-13(18)9-4-5-10(14)12(7-9)17(19)20;/h4-5,7-8,11,15H,2-3,6,14H2,1H3,(H,16,18);1H.
What are the key properties of 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride?
4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120576187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).