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

C21H27N2O2+ — CID 7317441

IUPAC1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N2O2/c24-20-9-5-4-8-19(20)16-23-14-11-18(12-15-23)21(25)22-13-10-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2,(H,22,25)/p+1
InChIKeyGAKKYHKKULWQJK-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.55
Rot. Bonds6

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

1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide (PubChem CID 7317441) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
PubChem CID7317441
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C21H26N2O2/c24-20-9-5-4-8-19(20)16-23-14-11-18(12-15-23)21(25)22-13-10-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2,(H,22,25)/p+1
InChIKeyGAKKYHKKULWQJK-UHFFFAOYSA-O
XLogP1.55
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.55
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

diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
CID 7334839
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334866
4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553
1-acetyl-N-[2-(2-hydroxyphenyl)ethyl]piperidine-4-carboxamide
CID 110672379
N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
CID 6944696
N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 10968855
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
N-[2-(3-phenylpropanoylamino)ethyl]cyclopropanecarboxamide
CID 51165684
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
4-N-(2,6-difluorophenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109149014
N-(2-phenylethyl)thiane-3-carboxamide
CID 110852294

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide (CID 7317441) is 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide is O=C(NCCc1ccccc1)C1CC[NH+](Cc2ccccc2O)CC1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is GAKKYHKKULWQJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c24-20-9-5-4-8-19(20)16-23-14-11-18(12-15-23)21(25)22-13-10-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2,(H,22,25)/p+1.
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.55, 6 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-(2-phenylethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7317441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).