1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

C15H25ClN2O2 — CID 108569580

IUPAC1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCl)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C15H25ClN2O2/c16-12-15(20)18-10-8-17(9-11-18)14(19)7-6-13-4-2-1-3-5-13/h13H,1-12H2
InChIKeyMYCDAQOYCGTYRR-UHFFFAOYSA-N
MW300.83 g/mol
LogP2.26
Rot. Bonds4

About 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 108569580) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID108569580
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCl)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C15H25ClN2O2/c16-12-15(20)18-10-8-17(9-11-18)14(19)7-6-13-4-2-1-3-5-13/h13H,1-12H2
InChIKeyMYCDAQOYCGTYRR-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
4-(3-cyclohexylpropanoyl)piperazine-1-sulfonamide
CID 61067621
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
4-(3-cyclopentylpropanoyl)-1,4-diazepane-1-carboxamide
CID 143680696
1-(3-cyclohexylpropanoyl)piperidine-4-carboxamide
CID 17312024
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119743478
4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673013
4-(3-cyclohexylpropanoyl)-N,N-diethylpiperazine-1-carboxamide
CID 108569569
3-cyclopentyl-1-(4-cyclopropylidenepiperidin-1-yl)propan-1-one
CID 121187051
1-[4-(bromomethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 80677357
3-cyclohexyl-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119300396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 108569580) is 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCl)N1CCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is MYCDAQOYCGTYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2/c16-12-15(20)18-10-8-17(9-11-18)14(19)7-6-13-4-2-1-3-5-13/h13H,1-12H2.
What are the key properties of 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 300.83 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 108569580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).