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

C16H30N2O2 — CID 64528104

IUPAC2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid
SMILESCCCN1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-2-9-17-12-7-16(8-13-17,14-15(19)20)18-10-5-3-4-6-11-18/h2-14H2,1H3,(H,19,20)
InChIKeyFSXXOZFQZTVFRN-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.58
Rot. Bonds5

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

2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid (PubChem CID 64528104) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid
PubChem CID64528104
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid
SMILESCCCN1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-2-9-17-12-7-16(8-13-17,14-15(19)20)18-10-5-3-4-6-11-18/h2-14H2,1H3,(H,19,20)
InChIKeyFSXXOZFQZTVFRN-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.58
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-propylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid (CID 64528104) is 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid is CCCN1CCC(CC(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid?
The InChIKey is FSXXOZFQZTVFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-2-9-17-12-7-16(8-13-17,14-15(19)20)18-10-5-3-4-6-11-18/h2-14H2,1H3,(H,19,20).
What are the key properties of 2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid?
2-[4-(azepan-1-yl)-1-propylpiperidin-4-yl]acetic acid has a molecular weight of 282.43 g/mol, XLogP of 2.58, 5 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-propylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 64528104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).