(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol

C28H41NO2 — CID 40643762

IUPAC(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
SMILESCCOc1ccc([C@](O)(CCC(C)C)[C@@H](CN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C28H41NO2/c1-4-31-26-16-14-25(15-17-26)28(30,19-18-23(2)3)27(24-12-8-7-9-13-24)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/t27-,28+/m0/s1
InChIKeyMOJCLCZPZSWCOK-WUFINQPMSA-N
MW423.64 g/mol
LogP6.37
Rot. Bonds10

About (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol

(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol (PubChem CID 40643762) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol.

Molecular Properties

Compound Name(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
PubChem CID40643762
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
SMILESCCOc1ccc([C@](O)(CCC(C)C)[C@@H](CN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C28H41NO2/c1-4-31-26-16-14-25(15-17-26)28(30,19-18-23(2)3)27(24-12-8-7-9-13-24)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/t27-,28+/m0/s1
InChIKeyMOJCLCZPZSWCOK-WUFINQPMSA-N
XLogP6.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol with MolForge

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Related Compounds

(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
3-(4-methoxyphenyl)-6-methyl-2-phenyl-1-piperidin-1-ylheptan-3-ol;hydrochloride
CID 146052045
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643810
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034
(2S,3R)-3-(4-methoxyphenyl)-6-methyl-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 28949400
(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
CID 40965480
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol
CID 23607014
(2R,3S)-3-(4-ethylphenyl)-6-methyl-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 28949578
(2R,3S)-3-(4-methoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 92716985
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol;hydrochloride
CID 44782432

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol?
The IUPAC name of (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol (CID 40643762) is (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol.
What is the SMILES notation for (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol?
The canonical SMILES for (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol is CCOc1ccc([C@](O)(CCC(C)C)[C@@H](CN2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol?
The InChIKey is MOJCLCZPZSWCOK-WUFINQPMSA-N. The full InChI is InChI=1S/C28H41NO2/c1-4-31-26-16-14-25(15-17-26)28(30,19-18-23(2)3)27(24-12-8-7-9-13-24)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol?
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol has a molecular weight of 423.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol is sourced from PubChem (CID 40643762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).