1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide

C21H27N2O2+ — CID 7324136

IUPAC1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3O)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-6-8-17(9-7-16)14-22-21(25)18-10-12-23(13-11-18)15-19-4-2-3-5-20(19)24/h2-9,18,24H,10-15H2,1H3,(H,22,25)/p+1
InChIKeyYDJMRAXHAWFMKE-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.81
Rot. Bonds5

About 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide

1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7324136) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7324136
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3O)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-6-8-17(9-7-16)14-22-21(25)18-10-12-23(13-11-18)15-19-4-2-3-5-20(19)24/h2-9,18,24H,10-15H2,1H3,(H,22,25)/p+1
InChIKeyYDJMRAXHAWFMKE-UHFFFAOYSA-O
XLogP1.81
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966365
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251
1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334866
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
CID 7334839
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749
N-[(2-hydroxyphenyl)methyl]cyclopentanecarboxamide
CID 110470991
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7324136) is 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide is Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is YDJMRAXHAWFMKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-16-6-8-17(9-7-16)14-22-21(25)18-10-12-23(13-11-18)15-19-4-2-3-5-20(19)24/h2-9,18,24H,10-15H2,1H3,(H,22,25)/p+1.
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide?
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7324136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).