(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol

C26H37NO2 — CID 40643748

IUPAC(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
SMILESCCC[C@@](O)(c1ccc(OCC)cc1)[C@H](CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C26H37NO2/c1-3-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-7-9-13-22)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/t25-,26-/m1/s1
InChIKeyPQSHIPPEHNPMAR-CLJLJLNGSA-N
MW395.59 g/mol
LogP5.73
Rot. Bonds9

About (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol

(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol (PubChem CID 40643748) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
PubChem CID40643748
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
SMILESCCC[C@@](O)(c1ccc(OCC)cc1)[C@H](CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C26H37NO2/c1-3-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-7-9-13-22)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/t25-,26-/m1/s1
InChIKeyPQSHIPPEHNPMAR-CLJLJLNGSA-N
XLogP5.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol with MolForge

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Related Compounds

(2R,3S)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643792
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
CID 40643762
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol
CID 23607014
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643810
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol;hydrochloride
CID 44782432
1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034
(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
CID 40965480
2,3-diphenyl-1-piperidin-1-ylpentan-3-ol
CID 23607019
(2S,3R)-2,3-diphenyl-1-piperidin-1-ylpentan-3-ol
CID 29184942
3-(4-methoxyphenyl)-6-methyl-2-phenyl-1-piperidin-1-ylheptan-3-ol;hydrochloride
CID 146052045

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol?
The IUPAC name of (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol (CID 40643748) is (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol.
What is the SMILES notation for (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol?
The canonical SMILES for (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol is CCC[C@@](O)(c1ccc(OCC)cc1)[C@H](CN1CCCCCC1)c1ccccc1.
What is the InChIKey of (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol?
The InChIKey is PQSHIPPEHNPMAR-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H37NO2/c1-3-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-7-9-13-22)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol?
(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol has a molecular weight of 395.59 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol is sourced from PubChem (CID 40643748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).