4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide

C21H28N4O3 — CID 142628238

IUPAC4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide
SMILESCOc1nc(C)c(C)cc1NC(=O)[N+]1([O-])CCN(c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-14-10-15(2)12-18(11-14)24-6-8-25(27,9-7-24)21(26)23-19-13-16(3)17(4)22-20(19)28-5/h10-13H,6-9H2,1-5H3,(H,23,26)
InChIKeyOLBNSNIQMBYCAG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.69
Rot. Bonds3

About 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide

4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide (PubChem CID 142628238) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide
PubChem CID142628238
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide
SMILESCOc1nc(C)c(C)cc1NC(=O)[N+]1([O-])CCN(c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-14-10-15(2)12-18(11-14)24-6-8-25(27,9-7-24)21(26)23-19-13-16(3)17(4)22-20(19)28-5/h10-13H,6-9H2,1-5H3,(H,23,26)
InChIKeyOLBNSNIQMBYCAG-UHFFFAOYSA-N
XLogP3.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide with MolForge

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Related Compounds

4-(3,5-dichlorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 67667638
4-(3,5-difluorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663055
4-(3,5-dimethylphenyl)-N-[5-(2-hydroxypropan-2-yl)-2-methoxy-6-methyl-3-pyridinyl]piperazine-1-carboxamide
CID 19357004
S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
CID 22939045
4-(2,3-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663052
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 18663089
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 18663113
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N-(5-acetyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 19357175
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
CID 54396849
4-(3,5-difluorophenyl)-N-(2-methoxy-6-methyl-5-propyl-3-pyridinyl)piperazine-1-carboxamide
CID 19357182
S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
CID 19357116

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide?
The IUPAC name of 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide (CID 142628238) is 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide?
The canonical SMILES for 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide is COc1nc(C)c(C)cc1NC(=O)[N+]1([O-])CCN(c2cc(C)cc(C)c2)CC1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide?
The InChIKey is OLBNSNIQMBYCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-10-15(2)12-18(11-14)24-6-8-25(27,9-7-24)21(26)23-19-13-16(3)17(4)22-20(19)28-5/h10-13H,6-9H2,1-5H3,(H,23,26).
What are the key properties of 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide?
4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide is sourced from PubChem (CID 142628238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).