3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane

C25H48N2 — CID 126539801

IUPAC3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane
SMILESCCN1C2CCC1(CC(C)(C)C1CCN(C(C)C)CC1)CC(C(C)(C)C)C2
InChIInChI=1S/C25H48N2/c1-9-27-22-10-13-25(27,17-21(16-22)23(4,5)6)18-24(7,8)20-11-14-26(15-12-20)19(2)3/h19-22H,9-18H2,1-8H3
InChIKeyRUBZXCQTZDXBCH-UHFFFAOYSA-N
MW376.67 g/mol
LogP6.20
Rot. Bonds5

About 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane

3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane (PubChem CID 126539801) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane
PubChem CID126539801
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane
SMILESCCN1C2CCC1(CC(C)(C)C1CCN(C(C)C)CC1)CC(C(C)(C)C)C2
InChIInChI=1S/C25H48N2/c1-9-27-22-10-13-25(27,17-21(16-22)23(4,5)6)18-24(7,8)20-11-14-26(15-12-20)19(2)3/h19-22H,9-18H2,1-8H3
InChIKeyRUBZXCQTZDXBCH-UHFFFAOYSA-N
XLogP6.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane (CID 126539801) is 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane is CCN1C2CCC1(CC(C)(C)C1CCN(C(C)C)CC1)CC(C(C)(C)C)C2.
What is the InChIKey of 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is RUBZXCQTZDXBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-9-27-22-10-13-25(27,17-21(16-22)23(4,5)6)18-24(7,8)20-11-14-26(15-12-20)19(2)3/h19-22H,9-18H2,1-8H3.
What are the key properties of 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 376.67 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-ethyl-1-[2-methyl-2-(1-propan-2-ylpiperidin-4-yl)propyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 126539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).