1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one

C23H33ClN2O3 — CID 108535677

IUPAC1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H33ClN2O3/c1-17-14-20(15-18(2)23(17)24)29-16-22(28)26-12-10-25(11-13-26)21(27)9-8-19-6-4-3-5-7-19/h14-15,19H,3-13,16H2,1-2H3
InChIKeyXLDZNAXHUDKLLX-UHFFFAOYSA-N
MW420.98 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 108535677) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID108535677
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H33ClN2O3/c1-17-14-20(15-18(2)23(17)24)29-16-22(28)26-12-10-25(11-13-26)21(27)9-8-19-6-4-3-5-7-19/h14-15,19H,3-13,16H2,1-2H3
InChIKeyXLDZNAXHUDKLLX-UHFFFAOYSA-N
XLogP4.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one with MolForge

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545443
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 17013771
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 108535677) is 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one is Cc1cc(OCC(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is XLDZNAXHUDKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-17-14-20(15-18(2)23(17)24)29-16-22(28)26-12-10-25(11-13-26)21(27)9-8-19-6-4-3-5-7-19/h14-15,19H,3-13,16H2,1-2H3.
What are the key properties of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 420.98 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 108535677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).