2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride

C16H19ClN2O — CID 22168438

IUPAC2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride
SMILESCc1cc[n+](C(N)=O)c(C)c1CCc1ccccc1.[Cl-]
InChIInChI=1S/C16H18N2O.ClH/c1-12-10-11-18(16(17)19)13(2)15(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H-,17,19);1H
InChIKeyAHJABUYCCULDSS-UHFFFAOYSA-N
MW290.79 g/mol
LogP-0.69
Rot. Bonds3

About 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride

2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride (PubChem CID 22168438) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride.

Molecular Properties

Compound Name2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride
PubChem CID22168438
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride
SMILESCc1cc[n+](C(N)=O)c(C)c1CCc1ccccc1.[Cl-]
InChIInChI=1S/C16H18N2O.ClH/c1-12-10-11-18(16(17)19)13(2)15(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H-,17,19);1H
InChIKeyAHJABUYCCULDSS-UHFFFAOYSA-N
XLogP-0.69
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methyl-3-(2-phenylethyl)benzamide
CID 18468730
1,3-diethyl-2-(2-phenylethyl)benzene
CID 14325369
[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
CID 168918761
1,2,4,5-tetramethyl-3-(2-phenylethyl)benzene
CID 590366
acetamide;propylbenzene
CID 142238516
4-(2-phenylethyl)benzamide
CID 23130460
carbanide;3-phenylpropanamide;yttrium
CID 160557542
1-methyl-3-(2-methylphenyl)-2-(2-phenylethyl)benzene
CID 173430520
2-(2-phenylethyl)propanediamide
CID 66660020
benzene;2-phenylethylbenzene
CID 18982764
2-phenylethyl 2-aminoprop-2-enoate
CID 19357551
carbonic acid;3-phenylpropanamide
CID 174965682

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride?
The IUPAC name of 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride (CID 22168438) is 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride.
What is the SMILES notation for 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride?
The canonical SMILES for 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride is Cc1cc[n+](C(N)=O)c(C)c1CCc1ccccc1.[Cl-].
What is the InChIKey of 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride?
The InChIKey is AHJABUYCCULDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.ClH/c1-12-10-11-18(16(17)19)13(2)15(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H-,17,19);1H.
What are the key properties of 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride?
2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride has a molecular weight of 290.79 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(2-phenylethyl)pyridin-1-ium-1-carboxamide chloride is sourced from PubChem (CID 22168438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).