3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one

C9H17ClN2O — CID 51000025

IUPAC3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCNCC1
InChIInChI=1S/C9H17ClN2O/c1-9(2,7-10)8(13)12-5-3-11-4-6-12/h11H,3-7H2,1-2H3
InChIKeyNZMALKXUTSFHTI-UHFFFAOYSA-N
MW204.70 g/mol
LogP0.68
Rot. Bonds2

About 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one

3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one (PubChem CID 51000025) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
PubChem CID51000025
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCNCC1
InChIInChI=1S/C9H17ClN2O/c1-9(2,7-10)8(13)12-5-3-11-4-6-12/h11H,3-7H2,1-2H3
InChIKeyNZMALKXUTSFHTI-UHFFFAOYSA-N
XLogP0.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Dimethylpropanoyl)piperazine
CID 2761408
2-Methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
CID 16248995
2,2-Dimethyl-N-(2-(1-piperazinyl)ethyl)propanamide
CID 3751943
2,2-Dimethyl-1-piperazin-4-ium-1-ylpropan-1-one
CID 7018030
1-(3-Chloropropanoyl)piperazine
CID 12222718
1-(3-Chloropropanoyl)piperazine hydrochloride
CID 12222719
1-(2-Chloropropanoyl)piperazine
CID 12222722
2-Chloro-1-piperazin-1-ylbutan-1-one
CID 12222726
3-Chloro-N-[2-(diethylamino)ethyl]propanamide
CID 16788062
1-[4-(2-Chloroethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 20158342
N-[3-(4-acetylpiperazin-1-yl)propyl]-2-chloroacetamide
CID 20487289
N-(3-chloropropyl)-2,2-dimethylpropanamide
CID 28347431

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one (CID 51000025) is 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one is CC(C)(CCl)C(=O)N1CCNCC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is NZMALKXUTSFHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-9(2,7-10)8(13)12-5-3-11-4-6-12/h11H,3-7H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 204.70 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 51000025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).