2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

C14H20ClN3O3 — CID 119462651

IUPAC2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-7-12(17(19)20)4-5-13(10)14(18)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H,16,18);1H
InChIKeyGKPNQTYZKQYYCV-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.05
Rot. Bonds4

About 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 119462651) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID119462651
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-7-12(17(19)20)4-5-13(10)14(18)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H,16,18);1H
InChIKeyGKPNQTYZKQYYCV-UHFFFAOYSA-N
XLogP2.05
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
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-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119474115
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
4-(3,4-dimethylphenyl)-2-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462137
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
5-chloro-2-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 82883859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (CID 119462651) is 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1CCCNC1.Cl.
What is the InChIKey of 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is GKPNQTYZKQYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-10-7-12(17(19)20)4-5-13(10)14(18)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H,16,18);1H.
What are the key properties of 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119462651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).