[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone

C20H21Cl3N2O3 — CID 112845209

IUPAC[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H21Cl3N2O3/c21-15-4-1-2-7-18(15)28-13-14(26)12-24-8-10-25(11-9-24)20(27)19-16(22)5-3-6-17(19)23/h1-7,14,26H,8-13H2
InChIKeyHKSMZYMXEOQOPM-UHFFFAOYSA-N
MW443.76 g/mol
LogP3.84
Rot. Bonds6

About [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone

[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 112845209) has the molecular formula C20H21Cl3N2O3 and a molecular weight of 443.76 g/mol. Its IUPAC name is [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
PubChem CID112845209
Molecular FormulaC20H21Cl3N2O3
Molecular Weight443.76 g/mol
Exact Mass442.06
IUPAC Name[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H21Cl3N2O3/c21-15-4-1-2-7-18(15)28-13-14(26)12-24-8-10-25(11-9-24)20(27)19-16(22)5-3-6-17(19)23/h1-7,14,26H,8-13H2
InChIKeyHKSMZYMXEOQOPM-UHFFFAOYSA-N
XLogP3.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
2-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 112771667
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 124670195
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
(2R)-1-(2-bromophenoxy)-3-piperidin-1-ylpropan-2-ol
CID 808358
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2914509
[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
CID 126476891
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone (CID 112845209) is [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone is O=C(c1c(Cl)cccc1Cl)N1CCN(CC(O)COc2ccccc2Cl)CC1.
What is the InChIKey of [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is HKSMZYMXEOQOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O3/c21-15-4-1-2-7-18(15)28-13-14(26)12-24-8-10-25(11-9-24)20(27)19-16(22)5-3-6-17(19)23/h1-7,14,26H,8-13H2.
What are the key properties of [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone?
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 443.76 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 112845209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).