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

C14H20ClN3O3 — CID 120556204

IUPAC2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
SMILESCc1c(C(=O)NC2CCNCC2C)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-9-8-15-7-6-12(9)16-14(18)11-4-3-5-13(10(11)2)17(19)20;/h3-5,9,12,15H,6-8H2,1-2H3,(H,16,18);1H
InChIKeyNRVFCQLWGCIMKS-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.05
Rot. Bonds3

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

2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 120556204) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
PubChem CID120556204
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
SMILESCc1c(C(=O)NC2CCNCC2C)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-9-8-15-7-6-12(9)16-14(18)11-4-3-5-13(10(11)2)17(19)20;/h3-5,9,12,15H,6-8H2,1-2H3,(H,16,18);1H
InChIKeyNRVFCQLWGCIMKS-UHFFFAOYSA-N
XLogP2.05
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
2-methyl-N-[(3R,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516930
2-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)benzamide
CID 81480777
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
2-amino-N-(2,3-dimethylcyclopentyl)-3-nitrobenzamide
CID 115936836
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-(4-methylbenzoyl)-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120553364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride (CID 120556204) is 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride is Cc1c(C(=O)NC2CCNCC2C)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is NRVFCQLWGCIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-9-8-15-7-6-12(9)16-14(18)11-4-3-5-13(10(11)2)17(19)20;/h3-5,9,12,15H,6-8H2,1-2H3,(H,16,18);1H.
What are the key properties of 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride?
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120556204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).