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

C13H18N2O3 — CID 122055655

IUPAC2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid
SMILESCCC(C)CN(C)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N2O3/c1-4-9(2)8-15(3)12(16)11-7-10(13(17)18)5-6-14-11/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyNDFUDDXGPOPVAE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.90
Rot. Bonds5

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

2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055655) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid
PubChem CID122055655
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid
SMILESCCC(C)CN(C)C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N2O3/c1-4-9(2)8-15(3)12(16)11-7-10(13(17)18)5-6-14-11/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyNDFUDDXGPOPVAE-UHFFFAOYSA-N
XLogP1.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydrazinyl-N-methyl-N-(2-methylbutyl)pyridine-2-carboxamide
CID 62242835
2-(aminomethyl)-N-methyl-N-(2-methylbutyl)pyridine-4-carboxamide
CID 114325623
2-[2-methylpropyl(propan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122055270
4-[butan-2-yl(methyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730263
2-[2-cyclopropylethyl(methyl)carbamoyl]pyridine-4-carboxylic acid
CID 122056277
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055292
2-[cyclopropyl(3-methylpentan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122055619
N-methyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 63038266
2-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056020
4-[methyl(pentan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 112703111
4-[methyl-[2-(1,3-thiazol-2-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 120550709
2-[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122056280

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid (CID 122055655) is 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid is CCC(C)CN(C)C(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid?
The InChIKey is NDFUDDXGPOPVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-9(2)8-15(3)12(16)11-7-10(13(17)18)5-6-14-11/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid?
2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).