3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal

C13H24N2O2 — CID 168749205

IUPAC3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal
SMILESCC(C)CCCN1CCN(C(=O)CC=O)CC1
InChIInChI=1S/C13H24N2O2/c1-12(2)4-3-6-14-7-9-15(10-8-14)13(17)5-11-16/h11-12H,3-10H2,1-2H3
InChIKeyHLWHPNKVODVNOE-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds6

About 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal

3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal (PubChem CID 168749205) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal.

Molecular Properties

Compound Name3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal
PubChem CID168749205
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal
SMILESCC(C)CCCN1CCN(C(=O)CC=O)CC1
InChIInChI=1S/C13H24N2O2/c1-12(2)4-3-6-14-7-9-15(10-8-14)13(17)5-11-16/h11-12H,3-10H2,1-2H3
InChIKeyHLWHPNKVODVNOE-UHFFFAOYSA-N
XLogP1.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366
1-hydroxy-4-(4-methylpentyl)piperazine
CID 59781141
formic acid;4-(4-methylpentyl)morpholine
CID 172564161
4-[4-(4-methylpentyl)piperazin-1-yl]butan-1-amine
CID 83155485
1-(4-methylpentyl)-4-(2-methylpropyl)piperazine
CID 21131473
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
CID 115267934
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal?
The IUPAC name of 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal (CID 168749205) is 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal.
What is the SMILES notation for 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal?
The canonical SMILES for 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal is CC(C)CCCN1CCN(C(=O)CC=O)CC1.
What is the InChIKey of 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal?
The InChIKey is HLWHPNKVODVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2)4-3-6-14-7-9-15(10-8-14)13(17)5-11-16/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal?
3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal has a molecular weight of 240.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal is sourced from PubChem (CID 168749205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).