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

1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90561095
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561290
N-(3-chlorophenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561338
2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 44582736
N-(4-methylphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561341
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707
3-cyclohexyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561013
2-(4-chlorophenoxy)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 110441416
2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561101
N-(3,4-dimethoxyphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561347
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561422
2-(3-methylphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561106

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).