3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C23H43N3O2 — CID 154670296

IUPAC3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCCCCC1CC2(CCN(C(=O)CCN3CCN(C(C)CC)CC3)CC2)CO1
InChIInChI=1S/C23H43N3O2/c1-4-6-7-21-18-23(19-28-21)9-12-26(13-10-23)22(27)8-11-24-14-16-25(17-15-24)20(3)5-2/h20-21H,4-19H2,1-3H3
InChIKeyJOAPFAQAEXDLPI-UHFFFAOYSA-N
MW393.62 g/mol
LogP3.38
Rot. Bonds8

About 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 154670296) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID154670296
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCCCCC1CC2(CCN(C(=O)CCN3CCN(C(C)CC)CC3)CC2)CO1
InChIInChI=1S/C23H43N3O2/c1-4-6-7-21-18-23(19-28-21)9-12-26(13-10-23)22(27)8-11-24-14-16-25(17-15-24)20(3)5-2/h20-21H,4-19H2,1-3H3
InChIKeyJOAPFAQAEXDLPI-UHFFFAOYSA-N
XLogP3.38
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[3-(4-butan-2-ylpiperazin-1-yl)propanoyl]-6-azaspiro[3.4]octan-2-yl]-2-methylpropanamide;molecular hydrogen
CID 154671378
2-methyl-N-[7-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]propanamide
CID 154670547
2-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]propanamide
CID 164715698
3-(4-butan-2-ylpiperazin-1-yl)propanamide
CID 62772700
3-(4-butan-2-ylpiperazin-1-yl)-N-pentylpropanamide
CID 156820113
1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
CID 155579599
3-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]but-1-en-2-amine
CID 155599509
N-[[7-[3-(4-ethylpiperazin-1-yl)propanoyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylpropanamide
CID 154670605
N-[[7-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]acetamide
CID 154670851
N-[[6-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]methyl]acetamide
CID 170231211
1-[3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 131656240
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone
CID 124978631

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 154670296) is 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is CCCCC1CC2(CCN(C(=O)CCN3CCN(C(C)CC)CC3)CC2)CO1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is JOAPFAQAEXDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-4-6-7-21-18-23(19-28-21)9-12-26(13-10-23)22(27)8-11-24-14-16-25(17-15-24)20(3)5-2/h20-21H,4-19H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 393.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)-1-(3-butyl-2-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 154670296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).