3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C16H27ClN4O — CID 90561530

IUPAC3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1nccn1CCN1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C16H27ClN4O/c1-4-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)15(22)16(2,3)13-17/h5-6H,4,7-13H2,1-3H3
InChIKeyIELPJBNABUUZLC-UHFFFAOYSA-N
MW326.87 g/mol
LogP1.85
Rot. Bonds6

About 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90561530) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90561530
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1nccn1CCN1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C16H27ClN4O/c1-4-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)15(22)16(2,3)13-17/h5-6H,4,7-13H2,1-3H3
InChIKeyIELPJBNABUUZLC-UHFFFAOYSA-N
XLogP1.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
3-cyclopentyl-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561520
N-(4-chlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561847
ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90561718
4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 90561883
N-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561850
4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 90561851
[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 90561551
cyclohex-3-en-1-yl-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561708
5-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90561459
(3,4-difluorophenyl)-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561564
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 90561530) is 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CCc1nccn1CCN1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IELPJBNABUUZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-4-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)15(22)16(2,3)13-17/h5-6H,4,7-13H2,1-3H3.
What are the key properties of 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 326.87 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90561530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).