3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol

C21H34N2O — CID 130244451

IUPAC3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(CCN2CCCCC2)C1
InChIInChI=1S/C21H34N2O/c1-2-21(19-9-8-10-20(24)17-19)11-4-7-14-23(18-21)16-15-22-12-5-3-6-13-22/h8-10,17,24H,2-7,11-16,18H2,1H3
InChIKeyLQIJXFDJFHGZSJ-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.01
Rot. Bonds5

About 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol

3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol (PubChem CID 130244451) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol.

Molecular Properties

Compound Name3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
PubChem CID130244451
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(CCN2CCCCC2)C1
InChIInChI=1S/C21H34N2O/c1-2-21(19-9-8-10-20(24)17-19)11-4-7-14-23(18-21)16-15-22-12-5-3-6-13-22/h8-10,17,24H,2-7,11-16,18H2,1H3
InChIKeyLQIJXFDJFHGZSJ-UHFFFAOYSA-N
XLogP4.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol?
The IUPAC name of 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol (CID 130244451) is 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol.
What is the SMILES notation for 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol?
The canonical SMILES for 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol is CCC1(c2cccc(O)c2)CCCCN(CCN2CCCCC2)C1.
What is the InChIKey of 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol?
The InChIKey is LQIJXFDJFHGZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-2-21(19-9-8-10-20(24)17-19)11-4-7-14-23(18-21)16-15-22-12-5-3-6-13-22/h8-10,17,24H,2-7,11-16,18H2,1H3.
What are the key properties of 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol?
3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol has a molecular weight of 330.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol is sourced from PubChem (CID 130244451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).