1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol

C21H25Cl2NO3 — CID 141041950

IUPAC1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H25Cl2NO3/c1-15-3-2-4-18(11-15)26-14-16(25)13-24-9-7-17(8-10-24)27-19-5-6-20(22)21(23)12-19/h2-6,11-12,16-17,25H,7-10,13-14H2,1H3
InChIKeyLPNLIQCLDRIJFG-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol

1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 141041950) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID141041950
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H25Cl2NO3/c1-15-3-2-4-18(11-15)26-14-16(25)13-24-9-7-17(8-10-24)27-19-5-6-20(22)21(23)12-19/h2-6,11-12,16-17,25H,7-10,13-14H2,1H3
InChIKeyLPNLIQCLDRIJFG-UHFFFAOYSA-N
XLogP4.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 68580116
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 70139999
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol
CID 129118190
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
CID 138517946
1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041912
3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 68580466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol (CID 141041950) is 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is LPNLIQCLDRIJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-15-3-2-4-18(11-15)26-14-16(25)13-24-9-7-17(8-10-24)27-19-5-6-20(22)21(23)12-19/h2-6,11-12,16-17,25H,7-10,13-14H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 410.34 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 141041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).