1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone

C17H33N3O2 — CID 110923764

IUPAC1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CCCCCO)CC1)N1CCCCCC1
InChIInChI=1S/C17H33N3O2/c21-15-7-3-4-8-18-11-13-19(14-12-18)16-17(22)20-9-5-1-2-6-10-20/h21H,1-16H2
InChIKeyYLDSGAFAMBJAFI-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.17
Rot. Bonds7

About 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone (PubChem CID 110923764) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
PubChem CID110923764
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CCCCCO)CC1)N1CCCCCC1
InChIInChI=1S/C17H33N3O2/c21-15-7-3-4-8-18-11-13-19(14-12-18)16-17(22)20-9-5-1-2-6-10-20/h21H,1-16H2
InChIKeyYLDSGAFAMBJAFI-UHFFFAOYSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone (CID 110923764) is 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone is O=C(CN1CCN(CCCCCO)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone?
The InChIKey is YLDSGAFAMBJAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c21-15-7-3-4-8-18-11-13-19(14-12-18)16-17(22)20-9-5-1-2-6-10-20/h21H,1-16H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone has a molecular weight of 311.47 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110923764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).