(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol

C21H27ClN2O4 — CID 1325664

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC)c1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2O4/c1-26-19-7-4-8-20(27-2)21(19)28-15-18(25)14-23-9-11-24(12-10-23)17-6-3-5-16(22)13-17/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyUTSVKARJDSUYDS-SFHVURJKSA-N
MW406.91 g/mol
LogP2.92
Rot. Bonds8

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol (PubChem CID 1325664) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
PubChem CID1325664
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC)c1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2O4/c1-26-19-7-4-8-20(27-2)21(19)28-15-18(25)14-23-9-11-24(12-10-23)17-6-3-5-16(22)13-17/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyUTSVKARJDSUYDS-SFHVURJKSA-N
XLogP2.92
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3522870
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806863
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol (CID 1325664) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol is COc1cccc(OC)c1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The InChIKey is UTSVKARJDSUYDS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-26-19-7-4-8-20(27-2)21(19)28-15-18(25)14-23-9-11-24(12-10-23)17-6-3-5-16(22)13-17/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol has a molecular weight of 406.91 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 1325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).