3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid

C14H20N2O2 — CID 113269749

IUPAC3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
SMILESCCC1CCCN(c2cnccc2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-2-11-4-3-8-16(9-6-11)13-10-15-7-5-12(13)14(17)18/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,18)
InChIKeyHOYKYAUYGUIDTE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid

3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid (PubChem CID 113269749) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
PubChem CID113269749
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
SMILESCCC1CCCN(c2cnccc2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-2-11-4-3-8-16(9-6-11)13-10-15-7-5-12(13)14(17)18/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,18)
InChIKeyHOYKYAUYGUIDTE-UHFFFAOYSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(dimethylamino)piperidin-1-yl]pyridine-4-carboxylic acid
CID 114288772
3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107877070
4-chloro-3-(4-ethylpiperidin-1-yl)pyridine
CID 176552939
(4-ethylazepan-1-yl)-(3-hydroxy-4-pyridinyl)methanone
CID 80706943
3-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carboxylic acid
CID 105062780
3-(4-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 105062852
3-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 114288669
5-(4-ethylazepan-1-yl)pyridine-2-carboxylic acid
CID 113321639
3-(2-ethylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 105062840
3-(3,3-dimethylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 114288722
4-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 81232474
4-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 81244824

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid (CID 113269749) is 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid is CCC1CCCN(c2cnccc2C(=O)O)CC1.
What is the InChIKey of 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid?
The InChIKey is HOYKYAUYGUIDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-11-4-3-8-16(9-6-11)13-10-15-7-5-12(13)14(17)18/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid?
3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 113269749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).