2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone

C17H27N3O2 — CID 119915450

IUPAC2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
SMILESCc1ccc(C)c(OCCN(C)CC(=O)N2CCNCC2)c1
InChIInChI=1S/C17H27N3O2/c1-14-4-5-15(2)16(12-14)22-11-10-19(3)13-17(21)20-8-6-18-7-9-20/h4-5,12,18H,6-11,13H2,1-3H3
InChIKeyKLDKNXLEJXWULG-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.05
Rot. Bonds6

About 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone

2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 119915450) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID119915450
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
SMILESCc1ccc(C)c(OCCN(C)CC(=O)N2CCNCC2)c1
InChIInChI=1S/C17H27N3O2/c1-14-4-5-15(2)16(12-14)22-11-10-19(3)13-17(21)20-8-6-18-7-9-20/h4-5,12,18H,6-11,13H2,1-3H3
InChIKeyKLDKNXLEJXWULG-UHFFFAOYSA-N
XLogP1.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285
2-[2-(4-ethoxyphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915080
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915397
3-(2,5-dimethylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702990
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 120965945
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39306106
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-(3-methoxypropyl)-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone (CID 119915450) is 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone is Cc1ccc(C)c(OCCN(C)CC(=O)N2CCNCC2)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is KLDKNXLEJXWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14-4-5-15(2)16(12-14)22-11-10-19(3)13-17(21)20-8-6-18-7-9-20/h4-5,12,18H,6-11,13H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 305.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 119915450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).