3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one

C18H35N3O2 — CID 46994863

IUPAC3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCCC1)N1CCN(CCCCO)CC1
InChIInChI=1S/C18H35N3O2/c22-17-7-6-11-20-13-15-21(16-14-20)18(23)8-12-19-9-4-2-1-3-5-10-19/h22H,1-17H2
InChIKeyPRDSIHZZVLDEBQ-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.56
Rot. Bonds7

About 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one

3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one (PubChem CID 46994863) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
PubChem CID46994863
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCCC1)N1CCN(CCCCO)CC1
InChIInChI=1S/C18H35N3O2/c22-17-7-6-11-20-13-15-21(16-14-20)18(23)8-12-19-9-4-2-1-3-5-10-19/h22H,1-17H2
InChIKeyPRDSIHZZVLDEBQ-UHFFFAOYSA-N
XLogP1.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
3-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 3021273
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
10-piperidin-1-yldecan-1-ol
CID 22218518
6-(azacyclotridec-1-yl)hexan-1-ol
CID 101161993
3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propyl nitrate
CID 10958423
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851
3-cyclopentyl-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 110898395
1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 110665012
1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 3066008
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one (CID 46994863) is 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCCCCCC1)N1CCN(CCCCO)CC1.
What is the InChIKey of 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
The InChIKey is PRDSIHZZVLDEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c22-17-7-6-11-20-13-15-21(16-14-20)18(23)8-12-19-9-4-2-1-3-5-10-19/h22H,1-17H2.
What are the key properties of 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one?
3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one has a molecular weight of 325.50 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46994863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).