(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone

C19H23N2O2+ — CID 1080315

IUPAC(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H]2c2ccc[n+](C)c2)cc1
InChIInChI=1S/C19H23N2O2/c1-20-12-5-6-16(14-20)18-7-3-4-13-21(18)19(22)15-8-10-17(23-2)11-9-15/h5-6,8-12,14,18H,3-4,7,13H2,1-2H3/q+1/t18-/m0/s1
InChIKeyORICTQVACSYLLN-SFHVURJKSA-N
MW311.41 g/mol
LogP2.89
Rot. Bonds3

About (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone

(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone (PubChem CID 1080315) has the molecular formula C19H23N2O2+ and a molecular weight of 311.41 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone
PubChem CID1080315
Molecular FormulaC19H23N2O2+
Molecular Weight311.41 g/mol
Exact Mass311.18
IUPAC Name(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H]2c2ccc[n+](C)c2)cc1
InChIInChI=1S/C19H23N2O2/c1-20-12-5-6-16(14-20)18-7-3-4-13-21(18)19(22)15-8-10-17(23-2)11-9-15/h5-6,8-12,14,18H,3-4,7,13H2,1-2H3/q+1/t18-/m0/s1
InChIKeyORICTQVACSYLLN-SFHVURJKSA-N
XLogP2.89
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
2-[[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]sulfonylamino]acetamide
CID 45281368
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 51933466
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone (CID 1080315) is (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC[C@H]2c2ccc[n+](C)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone?
The InChIKey is ORICTQVACSYLLN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N2O2/c1-20-12-5-6-16(14-20)18-7-3-4-13-21(18)19(22)15-8-10-17(23-2)11-9-15/h5-6,8-12,14,18H,3-4,7,13H2,1-2H3/q+1/t18-/m0/s1.
What are the key properties of (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone?
(4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone has a molecular weight of 311.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(2S)-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 1080315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).