N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide

C21H27N2O2+ — CID 6944696

IUPACN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N2O2/c1-22(15-17-7-3-2-4-8-17)21(25)18-11-13-23(14-12-18)16-19-9-5-6-10-20(19)24/h2-10,18,24H,11-16H2,1H3/p+1
InChIKeyMCGVPIBAWMASDR-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.85
Rot. Bonds5

About N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide

N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide (PubChem CID 6944696) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
PubChem CID6944696
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N2O2/c1-22(15-17-7-3-2-4-8-17)21(25)18-11-13-23(14-12-18)16-19-9-5-6-10-20(19)24/h2-10,18,24H,11-16H2,1H3/p+1
InChIKeyMCGVPIBAWMASDR-UHFFFAOYSA-O
XLogP1.85
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7299697
N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
CID 6963551
N-benzyl-1-[(2-chlorophenyl)methyl]-N-ethylpiperidin-1-ium-4-carboxamide
CID 7334890
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441
1-N,4-N-dibenzyl-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147881
4-N-benzyl-1-N-[(2-chlorophenyl)methyl]-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148273
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
N-benzyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 74464257
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide (CID 6944696) is N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2O)CC1.
What is the InChIKey of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide?
The InChIKey is MCGVPIBAWMASDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-22(15-17-7-3-2-4-8-17)21(25)18-11-13-23(14-12-18)16-19-9-5-6-10-20(19)24/h2-10,18,24H,11-16H2,1H3/p+1.
What are the key properties of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide?
N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).