2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

C22H31ClN4O2 — CID 90561086

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)c1nccn1CCN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H31ClN4O2/c1-17(2)20-24-9-10-26(20)14-11-25-12-15-27(16-13-25)21(28)22(3,4)29-19-7-5-18(23)6-8-19/h5-10,17H,11-16H2,1-4H3
InChIKeyJDYGEMBXYKOEOS-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.66
Rot. Bonds7

About 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 90561086) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID90561086
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)c1nccn1CCN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H31ClN4O2/c1-17(2)20-24-9-10-26(20)14-11-25-12-15-27(16-13-25)21(28)22(3,4)29-19-7-5-18(23)6-8-19/h5-10,17H,11-16H2,1-4H3
InChIKeyJDYGEMBXYKOEOS-UHFFFAOYSA-N
XLogP3.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Climbazole
CID 37907
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-imidazole oxalate
CID 2935814
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2-(4-chlorophenoxy)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
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(S)-climbazole
CID 25271637
2-(2,4-Dichloro-phenoxy)-N-(3-imidazol-1-yl-propyl)-propionamide
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2-(4-chlorophenoxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 2872878
Cambridge id 7341858
CID 888249
1-(4-Chlorophenoxy)-3-(1H-imidazol-1-yl)-N,N,2-trimethylpropan-2-amine
CID 3062761
2-(4-Fluorophenoxy)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 25284820
2-(4-Chlorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023201
1-[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-phenoxypropan-1-one
CID 53616629

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (CID 90561086) is 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is CC(C)c1nccn1CCN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is JDYGEMBXYKOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-17(2)20-24-9-10-26(20)14-11-25-12-15-27(16-13-25)21(28)22(3,4)29-19-7-5-18(23)6-8-19/h5-10,17H,11-16H2,1-4H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.97 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90561086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).