4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane

C16H32N4 — CID 122154253

IUPAC4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CCN(CCCN2CCN3CCC2C3)CC1
InChIInChI=1S/C16H32N4/c1-15(2)19-11-8-17(9-12-19)5-3-6-20-13-10-18-7-4-16(20)14-18/h15-16H,3-14H2,1-2H3
InChIKeyHWYKHEXBUYAYID-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.79
Rot. Bonds5

About 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane

4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane (PubChem CID 122154253) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane
PubChem CID122154253
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CCN(CCCN2CCN3CCC2C3)CC1
InChIInChI=1S/C16H32N4/c1-15(2)19-11-8-17(9-12-19)5-3-6-20-13-10-18-7-4-16(20)14-18/h15-16H,3-14H2,1-2H3
InChIKeyHWYKHEXBUYAYID-UHFFFAOYSA-N
XLogP0.79
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Propan-2-yl-1,4-diazabicyclo[3.2.1]octane
CID 59701775
4-Ethyl-1,4-diazabicyclo[3.2.1]octane
CID 68081063
3-(1-Ethylpiperidin-4-yl)-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 70996950
3-(1-Tert-butylpiperidin-4-yl)-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 70997013
(5R)-4-ethyl-1,4-diazabicyclo[3.2.1]octane
CID 89391492
(5S)-4-ethyl-1,4-diazabicyclo[3.2.1]octane
CID 89391493
1,4-Di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane
CID 89458149
(1S,5R)-1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane
CID 89458348
(1S,5S)-1-methyl-4-propan-2-yl-4-aza-1-azoniabicyclo[3.2.1]octane
CID 89458522
1,4-Dimethyl-4-aza-1-azoniabicyclo[3.2.1]octane
CID 89986584
4-Methyl-4-propan-2-yl-1-aza-4-azoniabicyclo[3.2.1]octane
CID 91344787
4-Ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane
CID 91803533

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane?
The IUPAC name of 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane (CID 122154253) is 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane?
The canonical SMILES for 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane is CC(C)N1CCN(CCCN2CCN3CCC2C3)CC1.
What is the InChIKey of 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane?
The InChIKey is HWYKHEXBUYAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-15(2)19-11-8-17(9-12-19)5-3-6-20-13-10-18-7-4-16(20)14-18/h15-16H,3-14H2,1-2H3.
What are the key properties of 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane?
4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 280.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 122154253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).