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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Related Compounds

3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
CID 74326941
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
CID 24827759
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
CID 141358360
cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 68618319
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009
3-[(3R)-1,3-dimethylazepan-3-yl]phenol
CID 143979161
3-[(3S)-1,3-dimethylazepan-3-yl]phenol
CID 143979159
[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
CID 154272613
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[1-(propan-2-ylsulfanylmethyl)cyclobutyl]phenol
CID 115041780
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[(4aS,8aS)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenol
CID 11674973

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).