N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

C18H21ClN2O2 — CID 125143948

IUPACN-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)[C@@](C)(Cc1ccc(Cl)cc1)NC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H21ClN2O2/c1-13(2)18(3,11-14-6-8-16(19)9-7-14)20-17(22)15-5-4-10-21(23)12-15/h4-10,12-13H,11H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyUAOGESZWXLQAPI-GOSISDBHSA-N
MW332.83 g/mol
LogP3.36
Rot. Bonds5

About N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 125143948) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID125143948
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)[C@@](C)(Cc1ccc(Cl)cc1)NC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H21ClN2O2/c1-13(2)18(3,11-14-6-8-16(19)9-7-14)20-17(22)15-5-4-10-21(23)12-15/h4-10,12-13H,11H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyUAOGESZWXLQAPI-GOSISDBHSA-N
XLogP3.36
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 125143948) is N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is CC(C)[C@@](C)(Cc1ccc(Cl)cc1)NC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is UAOGESZWXLQAPI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-13(2)18(3,11-14-6-8-16(19)9-7-14)20-17(22)15-5-4-10-21(23)12-15/h4-10,12-13H,11H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 125143948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).