5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid

C15H23N3O3 — CID 63158184

IUPAC5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
SMILESCCCCCCC(C)NC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-3-4-5-6-7-11(2)17-15(21)18-13-8-12(14(19)20)9-16-10-13/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCGWIDFNTVQGBCI-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.26
Rot. Bonds8

About 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid

5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid (PubChem CID 63158184) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
PubChem CID63158184
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
SMILESCCCCCCC(C)NC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-3-4-5-6-7-11(2)17-15(21)18-13-8-12(14(19)20)9-16-10-13/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCGWIDFNTVQGBCI-UHFFFAOYSA-N
XLogP3.26
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methylheptan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158039
5-(2-methylpentanoylamino)pyridine-3-carboxylic acid
CID 63153597
5-(3,3-dimethylbutan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 113457986
5-[[3-(ethylamino)-2-methylpropanoyl]amino]pyridine-3-carboxylic acid
CID 63154540
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
5-(2-aminopentanoylamino)pyridine-3-carboxylic acid
CID 55164466
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
5-chloro-6-(heptan-2-ylamino)pyridine-3-carboxylic acid
CID 55224530
1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63957326
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911
5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 79361812

Frequently Asked Questions

What is the IUPAC name of 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid (CID 63158184) is 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid is CCCCCCC(C)NC(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid?
The InChIKey is CGWIDFNTVQGBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-4-5-6-7-11(2)17-15(21)18-13-8-12(14(19)20)9-16-10-13/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid?
5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 63158184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).