[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone

C19H29N2O2+ — CID 4746691

IUPAC[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3/p+1
InChIKeyCNCJLNINHHPJGZ-UHFFFAOYSA-O
MW317.45 g/mol
LogP1.50
Rot. Bonds4

About [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone

[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone (PubChem CID 4746691) has the molecular formula C19H29N2O2+ and a molecular weight of 317.45 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
PubChem CID4746691
Molecular FormulaC19H29N2O2+
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3/p+1
InChIKeyCNCJLNINHHPJGZ-UHFFFAOYSA-O
XLogP1.50
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 2223740
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 1398985
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone (CID 4746691) is [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone is COc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1.
What is the InChIKey of [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
The InChIKey is CNCJLNINHHPJGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O2/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3/p+1.
What are the key properties of [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone?
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone has a molecular weight of 317.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 4746691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).