2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid

C18H20N2O3 — CID 122055292

IUPAC2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
SMILESCN(CCCCc1ccccc1)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C18H20N2O3/c1-20(12-6-5-9-14-7-3-2-4-8-14)17(21)16-13-15(18(22)23)10-11-19-16/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,22,23)
InChIKeyBUKFNHKJKIPKAV-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.87
Rot. Bonds7

About 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid

2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055292) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
PubChem CID122055292
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
SMILESCN(CCCCc1ccccc1)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C18H20N2O3/c1-20(12-6-5-9-14-7-3-2-4-8-14)17(21)16-13-15(18(22)23)10-11-19-16/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,22,23)
InChIKeyBUKFNHKJKIPKAV-UHFFFAOYSA-N
XLogP2.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-methyl-N-(4-phenylbutyl)pyridine-2-carboxamide
CID 60793876
2-[2-cyclopropylethyl(methyl)carbamoyl]pyridine-4-carboxylic acid
CID 122056277
5-[methyl(3-phenylpropyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120688951
N-butyl-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109216678
4-N-butyl-2-N,4-N-dimethyl-2-N-(2-pyridin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109088262
2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055655
2-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056020
6-fluoro-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 63978971
4-[2-methoxyethyl(3-phenylpropyl)carbamoyl]pyridine-2-carboxylic acid
CID 119182829
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
5-bromo-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 60793303
4-[benzyl(methyl)amino]-N-butyl-N-methylpyridine-2-carboxamide
CID 109211042

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid (CID 122055292) is 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid is CN(CCCCc1ccccc1)C(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The InChIKey is BUKFNHKJKIPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(12-6-5-9-14-7-3-2-4-8-14)17(21)16-13-15(18(22)23)10-11-19-16/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,22,23).
What are the key properties of 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid?
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).