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

C17H31NO2 — CID 64529282

IUPAC2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid
SMILESCC(C)C1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C17H31NO2/c1-14(2)15-7-9-17(10-8-15,13-16(19)20)18-11-5-3-4-6-12-18/h14-15H,3-13H2,1-2H3,(H,19,20)
InChIKeyXXLDTUNHHFAYGN-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.92
Rot. Bonds4

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

2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid (PubChem CID 64529282) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid
PubChem CID64529282
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid
SMILESCC(C)C1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C17H31NO2/c1-14(2)15-7-9-17(10-8-15,13-16(19)20)18-11-5-3-4-6-12-18/h14-15H,3-13H2,1-2H3,(H,19,20)
InChIKeyXXLDTUNHHFAYGN-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid (CID 64529282) is 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid is CC(C)C1CCC(CC(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid?
The InChIKey is XXLDTUNHHFAYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-14(2)15-7-9-17(10-8-15,13-16(19)20)18-11-5-3-4-6-12-18/h14-15H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid?
2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid has a molecular weight of 281.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid is sourced from PubChem (CID 64529282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).