1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

C28H41NO6 — CID 66992122

IUPAC1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CN[C@H]2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H41NO6/c1-31-16-14-21-8-11-24(12-9-21)35-20-23(30)19-29-25-6-4-5-7-26(25)34-17-15-22-10-13-27(32-2)28(18-22)33-3/h8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t23?,25-,26-/m0/s1
InChIKeyHPQXEEATEGMZIL-HUASTKEASA-N
MW487.64 g/mol
LogP3.79
Rot. Bonds15

About 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (PubChem CID 66992122) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
PubChem CID66992122
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CN[C@H]2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H41NO6/c1-31-16-14-21-8-11-24(12-9-21)35-20-23(30)19-29-25-6-4-5-7-26(25)34-17-15-22-10-13-27(32-2)28(18-22)33-3/h8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t23?,25-,26-/m0/s1
InChIKeyHPQXEEATEGMZIL-HUASTKEASA-N
XLogP3.79
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992121
1-[[(2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol;1-[[(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol;1-[4-[2-[(3R)-1-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 158148631
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
1-[(2-methoxycyclopentyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 62088573
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
CID 66992249
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (CID 66992122) is 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is COCCc1ccc(OCC(O)CN[C@H]2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The InChIKey is HPQXEEATEGMZIL-HUASTKEASA-N. The full InChI is InChI=1S/C28H41NO6/c1-31-16-14-21-8-11-24(12-9-21)35-20-23(30)19-29-25-6-4-5-7-26(25)34-17-15-22-10-13-27(32-2)28(18-22)33-3/h8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t23?,25-,26-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol has a molecular weight of 487.64 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 66992122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).