1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one

C18H36N2O2 — CID 155031223

IUPAC1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(CN1CCN(C(=O)C(C)(C)CC)CC1)C(C)(C)OC
InChIInChI=1S/C18H36N2O2/c1-8-15(18(5,6)22-7)14-19-10-12-20(13-11-19)16(21)17(3,4)9-2/h15H,8-14H2,1-7H3
InChIKeyJEGRJBZITRPAGT-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one

1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 155031223) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID155031223
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(CN1CCN(C(=O)C(C)(C)CC)CC1)C(C)(C)OC
InChIInChI=1S/C18H36N2O2/c1-8-15(18(5,6)22-7)14-19-10-12-20(13-11-19)16(21)17(3,4)9-2/h15H,8-14H2,1-7H3
InChIKeyJEGRJBZITRPAGT-UHFFFAOYSA-N
XLogP3.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one (CID 155031223) is 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one is CCC(CN1CCN(C(=O)C(C)(C)CC)CC1)C(C)(C)OC.
What is the InChIKey of 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is JEGRJBZITRPAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-8-15(18(5,6)22-7)14-19-10-12-20(13-11-19)16(21)17(3,4)9-2/h15H,8-14H2,1-7H3.
What are the key properties of 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one?
1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 312.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethyl-3-methoxy-3-methylbutyl)piperazin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 155031223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).