2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

C21H28N4O3 — CID 155518256

IUPAC2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCN(C)CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C21H28N4O3/c1-3-4-5-6-12-25(2)13-11-24-20(26)16-7-9-22-18(14-16)19-15-17(21(27)28)8-10-23-19/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGIUZQCRIIBPLIJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.08
Rot. Bonds11

About 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 155518256) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID155518256
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCN(C)CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C21H28N4O3/c1-3-4-5-6-12-25(2)13-11-24-20(26)16-7-9-22-18(14-16)19-15-17(21(27)28)8-10-23-19/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGIUZQCRIIBPLIJ-UHFFFAOYSA-N
XLogP3.08
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 155518256) is 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCCN(C)CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is GIUZQCRIIBPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-4-5-6-12-25(2)13-11-24-20(26)16-7-9-22-18(14-16)19-15-17(21(27)28)8-10-23-19/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155518256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).