(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone

C17H31N3O — CID 21135909

IUPAC(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCCCCN1CCC(C(=O)N2CC3CCC2CN3C)CC1
InChIInChI=1S/C17H31N3O/c1-3-4-9-19-10-7-14(8-11-19)17(21)20-13-15-5-6-16(20)12-18(15)2/h14-16H,3-13H2,1-2H3
InChIKeyUGUBQIYAKATAKJ-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.80
Rot. Bonds4

About (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone

(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone (PubChem CID 21135909) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
PubChem CID21135909
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCCCCN1CCC(C(=O)N2CC3CCC2CN3C)CC1
InChIInChI=1S/C17H31N3O/c1-3-4-9-19-10-7-14(8-11-19)17(21)20-13-15-5-6-16(20)12-18(15)2/h14-16H,3-13H2,1-2H3
InChIKeyUGUBQIYAKATAKJ-UHFFFAOYSA-N
XLogP1.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-2-cyclobutylethanone
CID 125518081
1-[4-(1-Azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one
CID 124207858
1-[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-4,4,4-trifluorobutan-1-one
CID 125518490
1-[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-4,4,4-trifluorobutan-1-one
CID 125518491
N-(1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
CID 18072178
(4-Methylpiperazin-1-yl)-(1-propan-2-ylpiperidin-4-yl)methanone
CID 20813673
3-Methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 58333437
2-[4-(4-Methylpiperidin-1-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 58826296
(4-Propan-2-ylpiperazin-1-yl)-(1-propan-2-ylpiperidin-4-yl)methanone
CID 58904724
(1-Methylpiperidin-4-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 71178804
(4-Ethylpiperazin-1-yl)-(1-propan-2-ylpiperidin-4-yl)methanone
CID 84459164
2-Methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one
CID 89458168

Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The IUPAC name of (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone (CID 21135909) is (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone.
What is the SMILES notation for (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The canonical SMILES for (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone is CCCCN1CCC(C(=O)N2CC3CCC2CN3C)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The InChIKey is UGUBQIYAKATAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-4-9-19-10-7-14(8-11-19)17(21)20-13-15-5-6-16(20)12-18(15)2/h14-16H,3-13H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
(1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone has a molecular weight of 293.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone is sourced from PubChem (CID 21135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).