3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one

C14H25ClN2O — CID 55245823

IUPAC3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H25ClN2O/c1-14(2,11-15)13(18)17-9-7-16(8-10-17)12-5-3-4-6-12/h12H,3-11H2,1-2H3
InChIKeyJLFVVJUYZSHDKQ-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.34
Rot. Bonds3

About 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one

3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 55245823) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID55245823
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H25ClN2O/c1-14(2,11-15)13(18)17-9-7-16(8-10-17)12-5-3-4-6-12/h12H,3-11H2,1-2H3
InChIKeyJLFVVJUYZSHDKQ-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.34
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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 63665687
1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
3-chloro-2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79931600
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
2-amino-1-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-one
CID 120595139
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 63679178
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
4-cyclopentylpiperazine-1-carboxamide
CID 57205906

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one (CID 55245823) is 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JLFVVJUYZSHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O/c1-14(2,11-15)13(18)17-9-7-16(8-10-17)12-5-3-4-6-12/h12H,3-11H2,1-2H3.
What are the key properties of 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 272.82 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 55245823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).