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

C94H141N5O18 — CID 158148631

IUPAC1-[[(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
SMILESCOCCc1ccc(OCC(O)CNC2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1.COCCc1ccc(OCC(O)CN[C@@H]2CCN([C@@H]3CCCC[C@@H]3OCCc3ccc(OC)c(OC)c3)C2)cc1.COc1ccc(CCO[C@H]2CCCCC2N2CC[C@@H](OCCc3ccc(OCC(O)CNC(C)C)cc3)C2)cc1OC
InChIInChI=1S/C34H52N2O6.C32H48N2O6.C28H41NO6/c1-25(2)35-22-28(37)24-42-29-12-9-26(10-13-29)16-19-40-30-15-18-36(23-30)31-7-5-6-8-32(31)41-20-17-27-11-14-33(38-3)34(21-27)39-4;1-36-18-15-24-8-11-28(12-9-24)40-23-27(35)21-33-26-14-17-34(22-26)29-6-4-5-7-30(29)39-19-16-25-10-13-31(37-2)32(20-25)38-3;1-31-16-14-21-8-11-24(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/h9-14,21,25,28,30-32,35,37H,5-8,15-20,22-24H2,1-4H3;8-13,20,26-27,29-30,33,35H,4-7,14-19,21-23H2,1-3H3;8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t28?,30-,31?,32+;26-,27?,29-,30+;23?,25?,26-/m110/s1
InChIKeyFUVBMMVSPIAMOH-ONVIGCRHSA-N
MW1629.18 g/mol
LogP12.30
Rot. Bonds48

About 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

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 (PubChem CID 158148631) has the molecular formula C94H141N5O18 and a molecular weight of 1629.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID158148631
Molecular FormulaC94H141N5O18
Molecular Weight1629.18 g/mol
Exact Mass1628.03
IUPAC Name1-[[(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
SMILESCOCCc1ccc(OCC(O)CNC2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1.COCCc1ccc(OCC(O)CN[C@@H]2CCN([C@@H]3CCCC[C@@H]3OCCc3ccc(OC)c(OC)c3)C2)cc1.COc1ccc(CCO[C@H]2CCCCC2N2CC[C@@H](OCCc3ccc(OCC(O)CNC(C)C)cc3)C2)cc1OC
InChIInChI=1S/C34H52N2O6.C32H48N2O6.C28H41NO6/c1-25(2)35-22-28(37)24-42-29-12-9-26(10-13-29)16-19-40-30-15-18-36(23-30)31-7-5-6-8-32(31)41-20-17-27-11-14-33(38-3)34(21-27)39-4;1-36-18-15-24-8-11-28(12-9-24)40-23-27(35)21-33-26-14-17-34(22-26)29-6-4-5-7-30(29)39-19-16-25-10-13-31(37-2)32(20-25)38-3;1-31-16-14-21-8-11-24(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/h9-14,21,25,28,30-32,35,37H,5-8,15-20,22-24H2,1-4H3;8-13,20,26-27,29-30,33,35H,4-7,14-19,21-23H2,1-3H3;8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t28?,30-,31?,32+;26-,27?,29-,30+;23?,25?,26-/m110/s1
InChIKeyFUVBMMVSPIAMOH-ONVIGCRHSA-N
XLogP12.30
TPSA241.71 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.18
LogP ≤ 512.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Related Compounds

1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992122
(2R)-1-[[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992121
1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
CID 66992249
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
CID 67314911
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314134
[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCc1ccc(OCC(O)CNC2CCCC[C@@H]2OCCc2ccc(OC)c(OC)c2)cc1.COCCc1ccc(OCC(O)CN[C@@H]2CCN([C@@H]3CCCC[C@@H]3OCCc3ccc(OC)c(OC)c3)C2)cc1.COc1ccc(CCO[C@H]2CCCCC2N2CC[C@@H](OCCc3ccc(OCC(O)CNC(C)C)cc3)C2)cc1OC.
What is the InChIKey of 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?
The InChIKey is FUVBMMVSPIAMOH-ONVIGCRHSA-N. The full InChI is InChI=1S/C34H52N2O6.C32H48N2O6.C28H41NO6/c1-25(2)35-22-28(37)24-42-29-12-9-26(10-13-29)16-19-40-30-15-18-36(23-30)31-7-5-6-8-32(31)41-20-17-27-11-14-33(38-3)34(21-27)39-4;1-36-18-15-24-8-11-28(12-9-24)40-23-27(35)21-33-26-14-17-34(22-26)29-6-4-5-7-30(29)39-19-16-25-10-13-31(37-2)32(20-25)38-3;1-31-16-14-21-8-11-24(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/h9-14,21,25,28,30-32,35,37H,5-8,15-20,22-24H2,1-4H3;8-13,20,26-27,29-30,33,35H,4-7,14-19,21-23H2,1-3H3;8-13,18,23,25-26,29-30H,4-7,14-17,19-20H2,1-3H3/t28?,30-,31?,32+;26-,27?,29-,30+;23?,25?,26-/m110/s1.
What are the key properties of 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?
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 has a molecular weight of 1629.18 g/mol, XLogP of 12.30, 48 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158148631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).