6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid

C14H21N3O3 — CID 61185229

IUPAC6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCc1ccccn1
InChIInChI=1S/C14H21N3O3/c18-13(19)7-2-1-4-10-16-14(20)17-11-8-12-6-3-5-9-15-12/h3,5-6,9H,1-2,4,7-8,10-11H2,(H,18,19)(H2,16,17,20)
InChIKeyAVFLDJKPONUDCH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.57
Rot. Bonds9

About 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid

6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid (PubChem CID 61185229) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid
PubChem CID61185229
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCc1ccccn1
InChIInChI=1S/C14H21N3O3/c18-13(19)7-2-1-4-10-16-14(20)17-11-8-12-6-3-5-9-15-12/h3,5-6,9H,1-2,4,7-8,10-11H2,(H,18,19)(H2,16,17,20)
InChIKeyAVFLDJKPONUDCH-UHFFFAOYSA-N
XLogP1.57
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.57
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

7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
1-(3-hydroxypropyl)-3-(2-pyridin-2-ylethyl)urea
CID 110892181
5-oxo-5-(5-pyridin-2-ylpentylamino)pentanoic acid
CID 123323650
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 111573294
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
1-[3-(4-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)urea
CID 60547411
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
1-[(2-pyridin-2-ylethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446334
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
1-(1-phenylethyl)-3-(2-pyridin-2-ylethyl)urea
CID 47134004

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid?
The IUPAC name of 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid (CID 61185229) is 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)NCCc1ccccn1.
What is the InChIKey of 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid?
The InChIKey is AVFLDJKPONUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(19)7-2-1-4-10-16-14(20)17-11-8-12-6-3-5-9-15-12/h3,5-6,9H,1-2,4,7-8,10-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid?
6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyridin-2-ylethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 61185229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).