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

C24H32Cl2N2O5 — CID 138517895

IUPAC(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H32Cl2N2O5/c1-31-20-3-2-4-21(11-20)32-15-18(29)13-27-17-7-9-28(10-8-17)14-19(30)16-33-22-5-6-23(25)24(26)12-22/h2-6,11-12,17-19,27,29-30H,7-10,13-16H2,1H3/t18-,19-/m1/s1
InChIKeyRMBMZOVRYRAXMW-RTBURBONSA-N
MW499.44 g/mol
LogP3.24
Rot. Bonds12

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

(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 138517895) has the molecular formula C24H32Cl2N2O5 and a molecular weight of 499.44 g/mol. Its IUPAC name is (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID138517895
Molecular FormulaC24H32Cl2N2O5
Molecular Weight499.44 g/mol
Exact Mass498.17
IUPAC Name(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H32Cl2N2O5/c1-31-20-3-2-4-21(11-20)32-15-18(29)13-27-17-7-9-28(10-8-17)14-19(30)16-33-22-5-6-23(25)24(26)12-22/h2-6,11-12,17-19,27,29-30H,7-10,13-16H2,1H3/t18-,19-/m1/s1
InChIKeyRMBMZOVRYRAXMW-RTBURBONSA-N
XLogP3.24
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 138517951
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
CID 138517946
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
(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
1-(3,4-dichlorophenoxy)-1-[4-[[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]piperidin-1-yl]propan-2-ol
CID 138524402
(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
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol (CID 138517895) is (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is RMBMZOVRYRAXMW-RTBURBONSA-N. The full InChI is InChI=1S/C24H32Cl2N2O5/c1-31-20-3-2-4-21(11-20)32-15-18(29)13-27-17-7-9-28(10-8-17)14-19(30)16-33-22-5-6-23(25)24(26)12-22/h2-6,11-12,17-19,27,29-30H,7-10,13-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 499.44 g/mol, XLogP of 3.24, 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-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 138517895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).