(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol

C23H31ClN2O4 — CID 9498868

IUPAC(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H31ClN2O4/c1-28-22-3-2-4-23(15-22)30-14-13-29-18-21(27)17-26-11-9-25(10-12-26)16-19-5-7-20(24)8-6-19/h2-8,15,21,27H,9-14,16-18H2,1H3/t21-/m1/s1
InChIKeyYDRHHGWWKANBLI-OAQYLSRUSA-N
MW434.96 g/mol
LogP2.92
Rot. Bonds11

About (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (PubChem CID 9498868) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
PubChem CID9498868
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H31ClN2O4/c1-28-22-3-2-4-23(15-22)30-14-13-29-18-21(27)17-26-11-9-25(10-12-26)16-19-5-7-20(24)8-6-19/h2-8,15,21,27H,9-14,16-18H2,1H3/t21-/m1/s1
InChIKeyYDRHHGWWKANBLI-OAQYLSRUSA-N
XLogP2.92
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 30930104
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (CID 9498868) is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is COc1cccc(OCCOC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The InChIKey is YDRHHGWWKANBLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-28-22-3-2-4-23(15-22)30-14-13-29-18-21(27)17-26-11-9-25(10-12-26)16-19-5-7-20(24)8-6-19/h2-8,15,21,27H,9-14,16-18H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol has a molecular weight of 434.96 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 9498868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).