[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone

C22H26N2O3 — CID 51115939

IUPAC[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)c3cc[n+]([O-])cc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)15-17-3-5-18(6-4-17)21(25)19-7-11-23(12-8-19)22(26)20-9-13-24(27)14-10-20/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3
InChIKeyCSOUTHBNPLPZKZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.25
Rot. Bonds5

About [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone

[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 51115939) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
PubChem CID51115939
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)c3cc[n+]([O-])cc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)15-17-3-5-18(6-4-17)21(25)19-7-11-23(12-8-19)22(26)20-9-13-24(27)14-10-20/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3
InChIKeyCSOUTHBNPLPZKZ-UHFFFAOYSA-N
XLogP3.25
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707770
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
[1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55841224
[1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 86953089
N-[3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]acetamide
CID 55707534
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 120623759
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 46467008
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
N-[2-methyl-5-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]benzamide
CID 55723196

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone (CID 51115939) is [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone is CC(C)Cc1ccc(C(=O)C2CCN(C(=O)c3cc[n+]([O-])cc3)CC2)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is CSOUTHBNPLPZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(2)15-17-3-5-18(6-4-17)21(25)19-7-11-23(12-8-19)22(26)20-9-13-24(27)14-10-20/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone?
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 366.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 51115939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).