(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol

C25H35ClN2O5 — CID 138517951

IUPAC(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C25H35ClN2O5/c1-18-13-24(7-8-25(18)26)33-17-21(30)15-28-11-9-19(10-12-28)27-14-20(29)16-32-23-5-3-22(31-2)4-6-23/h3-8,13,19-21,27,29-30H,9-12,14-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyVWECNENHLLLOKC-NHCUHLMSSA-N
MW479.02 g/mol
LogP2.89
Rot. Bonds12

About (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol

(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 138517951) has the molecular formula C25H35ClN2O5 and a molecular weight of 479.02 g/mol. Its IUPAC name is (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID138517951
Molecular FormulaC25H35ClN2O5
Molecular Weight479.02 g/mol
Exact Mass478.22
IUPAC Name(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C25H35ClN2O5/c1-18-13-24(7-8-25(18)26)33-17-21(30)15-28-11-9-19(10-12-28)27-14-20(29)16-32-23-5-3-22(31-2)4-6-23/h3-8,13,19-21,27,29-30H,9-12,14-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyVWECNENHLLLOKC-NHCUHLMSSA-N
XLogP2.89
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
(2R)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 158244600
(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane
CID 158807134
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
CID 138517946
1-(3,4-dichlorophenoxy)-1-[4-[[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]piperidin-1-yl]propan-2-ol
CID 138524402
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
CID 34886928
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257
1-(4-chloro-3,5-dimethylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 18838026

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 138517951) is (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1.
What is the InChIKey of (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is VWECNENHLLLOKC-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H35ClN2O5/c1-18-13-24(7-8-25(18)26)33-17-21(30)15-28-11-9-19(10-12-28)27-14-20(29)16-32-23-5-3-22(31-2)4-6-23/h3-8,13,19-21,27,29-30H,9-12,14-17H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 479.02 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 138517951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).