2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid

C14H26N2O2 — CID 64528695

IUPAC2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid
SMILESCN1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C14H26N2O2/c1-15-10-6-14(7-11-15,12-13(17)18)16-8-4-2-3-5-9-16/h2-12H2,1H3,(H,17,18)
InChIKeyIJJCNVYGIFWOJF-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.80
Rot. Bonds3

About 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid

2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid (PubChem CID 64528695) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid
PubChem CID64528695
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid
SMILESCN1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C14H26N2O2/c1-15-10-6-14(7-11-15,12-13(17)18)16-8-4-2-3-5-9-16/h2-12H2,1H3,(H,17,18)
InChIKeyIJJCNVYGIFWOJF-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid (CID 64528695) is 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid is CN1CCC(CC(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid?
The InChIKey is IJJCNVYGIFWOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-15-10-6-14(7-11-15,12-13(17)18)16-8-4-2-3-5-9-16/h2-12H2,1H3,(H,17,18).
What are the key properties of 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid?
2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid has a molecular weight of 254.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-1-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 64528695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).