1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol

C23H31ClN2O2 — CID 4093852

IUPAC1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESCCC(C)c1ccccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O2/c1-3-18(2)22-9-4-5-10-23(22)28-17-21(27)16-25-11-13-26(14-12-25)20-8-6-7-19(24)15-20/h4-10,15,18,21,27H,3,11-14,16-17H2,1-2H3
InChIKeySGYSURBJMPKZNW-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.42
Rot. Bonds8

About 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol

1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 4093852) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID4093852
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESCCC(C)c1ccccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O2/c1-3-18(2)22-9-4-5-10-23(22)28-17-21(27)16-25-11-13-26(14-12-25)20-8-6-7-19(24)15-20/h4-10,15,18,21,27H,3,11-14,16-17H2,1-2H3
InChIKeySGYSURBJMPKZNW-UHFFFAOYSA-N
XLogP4.42
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(2-butan-2-ylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807023
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2R)-butan-2-yl]phenoxy]propan-2-ol
CID 30687421
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
CID 30687450
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
CID 45126159
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530293

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (CID 4093852) is 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is CCC(C)c1ccccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is SGYSURBJMPKZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-3-18(2)22-9-4-5-10-23(22)28-17-21(27)16-25-11-13-26(14-12-25)20-8-6-7-19(24)15-20/h4-10,15,18,21,27H,3,11-14,16-17H2,1-2H3.
What are the key properties of 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 402.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4093852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).