5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one

C33H66N2O — CID 170063110

IUPAC5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCC(CCCC)CCCC(=O)N1CCN(CC(CCCCCC)CCCCCC)CC1
InChIInChI=1S/C33H66N2O/c1-5-9-13-16-21-31(20-12-8-4)24-19-25-33(36)35-28-26-34(27-29-35)30-32(22-17-14-10-6-2)23-18-15-11-7-3/h31-32H,5-30H2,1-4H3
InChIKeyOIKXPDYEBOXUPS-UHFFFAOYSA-N
MW506.90 g/mol
LogP9.63
Rot. Bonds24

About 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one

5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one (PubChem CID 170063110) has the molecular formula C33H66N2O and a molecular weight of 506.90 g/mol. Its IUPAC name is 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one.

Molecular Properties

Compound Name5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
PubChem CID170063110
Molecular FormulaC33H66N2O
Molecular Weight506.90 g/mol
Exact Mass506.52
IUPAC Name5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCC(CCCC)CCCC(=O)N1CCN(CC(CCCCCC)CCCCCC)CC1
InChIInChI=1S/C33H66N2O/c1-5-9-13-16-21-31(20-12-8-4)24-19-25-33(36)35-28-26-34(27-29-35)30-32(22-17-14-10-6-2)23-18-15-11-7-3/h31-32H,5-30H2,1-4H3
InChIKeyOIKXPDYEBOXUPS-UHFFFAOYSA-N
XLogP9.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
CID 166678575
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one?
The IUPAC name of 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one (CID 170063110) is 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one.
What is the SMILES notation for 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one?
The canonical SMILES for 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one is CCCCCCC(CCCC)CCCC(=O)N1CCN(CC(CCCCCC)CCCCCC)CC1.
What is the InChIKey of 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one?
The InChIKey is OIKXPDYEBOXUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N2O/c1-5-9-13-16-21-31(20-12-8-4)24-19-25-33(36)35-28-26-34(27-29-35)30-32(22-17-14-10-6-2)23-18-15-11-7-3/h31-32H,5-30H2,1-4H3.
What are the key properties of 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one?
5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one has a molecular weight of 506.90 g/mol, XLogP of 9.63, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 170063110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).