3-pyridin-3-ylpropyl 2-cyclohexylacetate

C16H23NO2 — CID 78842305

IUPAC3-pyridin-3-ylpropyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCCc1cccnc1
InChIInChI=1S/C16H23NO2/c18-16(12-14-6-2-1-3-7-14)19-11-5-9-15-8-4-10-17-13-15/h4,8,10,13-14H,1-3,5-7,9,11-12H2
InChIKeyXXMMXRNXBKSJNK-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.53
Rot. Bonds6

About 3-pyridin-3-ylpropyl 2-cyclohexylacetate

3-pyridin-3-ylpropyl 2-cyclohexylacetate (PubChem CID 78842305) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-cyclohexylacetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-cyclohexylacetate
PubChem CID78842305
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-pyridin-3-ylpropyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCCc1cccnc1
InChIInChI=1S/C16H23NO2/c18-16(12-14-6-2-1-3-7-14)19-11-5-9-15-8-4-10-17-13-15/h4,8,10,13-14H,1-3,5-7,9,11-12H2
InChIKeyXXMMXRNXBKSJNK-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pyridin-3-ylpropyl 2-cyclohexylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
3-(2-cyclobutylethyl)pyridine
CID 57204476

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-cyclohexylacetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-cyclohexylacetate (CID 78842305) is 3-pyridin-3-ylpropyl 2-cyclohexylacetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-cyclohexylacetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-cyclohexylacetate is O=C(CC1CCCCC1)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-cyclohexylacetate?
The InChIKey is XXMMXRNXBKSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(12-14-6-2-1-3-7-14)19-11-5-9-15-8-4-10-17-13-15/h4,8,10,13-14H,1-3,5-7,9,11-12H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-cyclohexylacetate?
3-pyridin-3-ylpropyl 2-cyclohexylacetate has a molecular weight of 261.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-cyclohexylacetate is sourced from PubChem (CID 78842305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).