1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide

C17H26ClN2O+ — CID 7334869

IUPAC1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
SMILESCC(C)CNC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O/c1-13(2)11-19-17(21)14-7-9-20(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)/p+1
InChIKeyKQTWWLASBMRJQK-UHFFFAOYSA-O
MW309.86 g/mol
LogP1.91
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide (PubChem CID 7334869) has the molecular formula C17H26ClN2O+ and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
PubChem CID7334869
Molecular FormulaC17H26ClN2O+
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
SMILESCC(C)CNC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O/c1-13(2)11-19-17(21)14-7-9-20(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)/p+1
InChIKeyKQTWWLASBMRJQK-UHFFFAOYSA-O
XLogP1.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334866
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7334954
2-N-[(2-chlorophenyl)methyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131432
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
4-N-(2,5-dichlorophenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145381
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7299995
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
1-[2-(2-chlorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 108867353

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide (CID 7334869) is 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide is CC(C)CNC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide?
The InChIKey is KQTWWLASBMRJQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25ClN2O/c1-13(2)11-19-17(21)14-7-9-20(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)/p+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7334869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).