[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone

C18H27N2O2+ — CID 7297487

IUPAC[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CC[NH+](Cc2ccccc2O)CC1)N1CCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20/h2-3,6-7,15,21H,1,4-5,8-14H2/p+1
InChIKeyKTNCKQREVLTMAU-UHFFFAOYSA-O
MW303.43 g/mol
LogP1.20
Rot. Bonds3

About [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone

[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone (PubChem CID 7297487) has the molecular formula C18H27N2O2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
PubChem CID7297487
Molecular FormulaC18H27N2O2+
Molecular Weight303.43 g/mol
Exact Mass303.21
IUPAC Name[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CC[NH+](Cc2ccccc2O)CC1)N1CCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20/h2-3,6-7,15,21H,1,4-5,8-14H2/p+1
InChIKeyKTNCKQREVLTMAU-UHFFFAOYSA-O
XLogP1.20
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.20
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

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 7471877
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone (CID 7297487) is [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone is O=C(C1CC[NH+](Cc2ccccc2O)CC1)N1CCCCC1.
What is the InChIKey of [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The InChIKey is KTNCKQREVLTMAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O2/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20/h2-3,6-7,15,21H,1,4-5,8-14H2/p+1.
What are the key properties of [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone has a molecular weight of 303.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 7297487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).