1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one

C24H40N2O2 — CID 142098767

IUPAC1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1(C)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)C1=CC=CC=CC1
InChIInChI=1S/C24H40N2O2/c1-18(2)16-24(9)21(27)25(22(4,5)6)17-23(7,8)26(24)28-19(3)20-14-12-10-11-13-15-20/h10-14,18-19H,15-17H2,1-9H3
InChIKeyNRJYYQROJOYKQV-UHFFFAOYSA-N
MW388.60 g/mol
LogP5.28
Rot. Bonds5

About 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one

1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one (PubChem CID 142098767) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one
PubChem CID142098767
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1(C)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)C1=CC=CC=CC1
InChIInChI=1S/C24H40N2O2/c1-18(2)16-24(9)21(27)25(22(4,5)6)17-23(7,8)26(24)28-19(3)20-14-12-10-11-13-15-20/h10-14,18-19H,15-17H2,1-9H3
InChIKeyNRJYYQROJOYKQV-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one (CID 142098767) is 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one is CC(C)CC1(C)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(C)C1=CC=CC=CC1.
What is the InChIKey of 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is NRJYYQROJOYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-18(2)16-24(9)21(27)25(22(4,5)6)17-23(7,8)26(24)28-19(3)20-14-12-10-11-13-15-20/h10-14,18-19H,15-17H2,1-9H3.
What are the key properties of 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one?
1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 388.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-cyclohepta-1,3,5-trien-1-ylethoxy)-3,5,5-trimethyl-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 142098767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).