(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol

C30H37NO2 — CID 40965480

IUPAC(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
SMILESCCOc1ccc([C@](O)(c2ccc(C)cc2)[C@@H](CN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C30H37NO2/c1-3-33-28-19-17-27(18-20-28)30(32,26-15-13-24(2)14-16-26)29(25-11-7-6-8-12-25)23-31-21-9-4-5-10-22-31/h6-8,11-20,29,32H,3-5,9-10,21-23H2,1-2H3/t29-,30+/m0/s1
InChIKeyJNAOVDHNGJVKKI-XZWHSSHBSA-N
MW443.63 g/mol
LogP6.29
Rot. Bonds8

About (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol

(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol (PubChem CID 40965480) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
PubChem CID40965480
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
SMILESCCOc1ccc([C@](O)(c2ccc(C)cc2)[C@@H](CN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C30H37NO2/c1-3-33-28-19-17-27(18-20-28)30(32,26-15-13-24(2)14-16-26)29(25-11-7-6-8-12-25)23-31-21-9-4-5-10-22-31/h6-8,11-20,29,32H,3-5,9-10,21-23H2,1-2H3/t29-,30+/m0/s1
InChIKeyJNAOVDHNGJVKKI-XZWHSSHBSA-N
XLogP6.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol with MolForge

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Related Compounds

1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034
(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
CID 40643748
(2R,3S)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643792
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643810
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
CID 40643762
1-(4-methoxyphenyl)-1-(3-methylphenyl)-2-phenyl-3-piperidin-1-ylpropan-1-ol
CID 23606947
(1S,2S)-1-(4-methylphenyl)-3-morpholin-4-yl-1,2-diphenylpropan-1-ol
CID 28949289
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
(1S,2R)-2-(4-chlorophenyl)-1-(4-ethoxyphenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 29184647
1-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol
CID 23605680
(2R,3R)-3-(4-ethoxyphenyl)-4-methyl-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 29347408
2,3-diphenyl-1-piperidin-1-ylpentan-3-ol
CID 23607019

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol?
The IUPAC name of (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol (CID 40965480) is (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol.
What is the SMILES notation for (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol?
The canonical SMILES for (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol is CCOc1ccc([C@](O)(c2ccc(C)cc2)[C@@H](CN2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol?
The InChIKey is JNAOVDHNGJVKKI-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H37NO2/c1-3-33-28-19-17-27(18-20-28)30(32,26-15-13-24(2)14-16-26)29(25-11-7-6-8-12-25)23-31-21-9-4-5-10-22-31/h6-8,11-20,29,32H,3-5,9-10,21-23H2,1-2H3/t29-,30+/m0/s1.
What are the key properties of (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol?
(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol has a molecular weight of 443.63 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol is sourced from PubChem (CID 40965480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).