3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one

C17H26ClN3O2 — CID 120502550

IUPAC3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O2/c1-13(14(2)19)17(22)21-9-7-20(8-10-21)11-12-23-16-5-3-15(18)4-6-16/h3-6,13-14H,7-12,19H2,1-2H3
InChIKeyIOIAEEOJJCVBLF-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.85
Rot. Bonds6

About 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one

3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 120502550) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID120502550
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O2/c1-13(14(2)19)17(22)21-9-7-20(8-10-21)11-12-23-16-5-3-15(18)4-6-16/h3-6,13-14H,7-12,19H2,1-2H3
InChIKeyIOIAEEOJJCVBLF-UHFFFAOYSA-N
XLogP1.85
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 39911529
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172
1-[5-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 18114957
(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209
2-[[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8907064
2-ethyl-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]butan-1-one
CID 110638341
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one (CID 120502550) is 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one is CC(N)C(C)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is IOIAEEOJJCVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-13(14(2)19)17(22)21-9-7-20(8-10-21)11-12-23-16-5-3-15(18)4-6-16/h3-6,13-14H,7-12,19H2,1-2H3.
What are the key properties of 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one?
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 339.87 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120502550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).