N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide

C15H17N3O2 — CID 60508077

IUPACN-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc[n+]2[O-])ccc1N(C)C
InChIInChI=1S/C15H17N3O2/c1-11-10-12(7-8-13(11)17(2)3)16-15(19)14-6-4-5-9-18(14)20/h4-10H,1-3H3,(H,16,19)
InChIKeyKMNHPADXYAPLEF-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.95
Rot. Bonds3

About N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60508077) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60508077
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc[n+]2[O-])ccc1N(C)C
InChIInChI=1S/C15H17N3O2/c1-11-10-12(7-8-13(11)17(2)3)16-15(19)14-6-4-5-9-18(14)20/h4-10H,1-3H3,(H,16,19)
InChIKeyKMNHPADXYAPLEF-UHFFFAOYSA-N
XLogP1.95
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
CID 51130876
1-[4-(dimethylamino)-3-methylphenyl]-3-(2-hydroxyethyl)urea
CID 110894213
N-[4-(dimethylamino)-3-methylphenyl]-3-ethylthiophene-2-carboxamide
CID 60566814
N-[4-(dimethylamino)-3-methylphenyl]-1-methylcyclopropane-1-carboxamide
CID 117059853
3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide
CID 55713089
(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 52846836
2-(diethylamino)-N-[4-(dimethylamino)-3-methylphenyl]-2-phenylacetamide
CID 56540512
4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 31909404
5-amino-2-(dimethylamino)-N-(3,4-dimethylphenyl)benzamide
CID 61090008
N-[4-(dimethylamino)-3-methylphenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55672662
2-chloro-N-[3-(dimethylamino)-4-methylphenyl]-2-phenylacetamide
CID 115376593
N-[3-(dimethylamino)-4-methylphenyl]-2,2-difluoroacetamide
CID 103515923

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60508077) is N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide is Cc1cc(NC(=O)c2cccc[n+]2[O-])ccc1N(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is KMNHPADXYAPLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-10-12(7-8-13(11)17(2)3)16-15(19)14-6-4-5-9-18(14)20/h4-10H,1-3H3,(H,16,19).
What are the key properties of N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60508077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).