4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one

C14H27N3O2 — CID 79737363

IUPAC4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one
SMILESNCCCOC1CCN(C2CCCNC(=O)C2)CC1
InChIInChI=1S/C14H27N3O2/c15-6-2-10-19-13-4-8-17(9-5-13)12-3-1-7-16-14(18)11-12/h12-13H,1-11,15H2,(H,16,18)
InChIKeyFXSLOQYNRFOTTC-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.48
Rot. Bonds5

About 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one

4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one (PubChem CID 79737363) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one
PubChem CID79737363
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one
SMILESNCCCOC1CCN(C2CCCNC(=O)C2)CC1
InChIInChI=1S/C14H27N3O2/c15-6-2-10-19-13-4-8-17(9-5-13)12-3-1-7-16-14(18)11-12/h12-13H,1-11,15H2,(H,16,18)
InChIKeyFXSLOQYNRFOTTC-UHFFFAOYSA-N
XLogP0.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
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 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one?
The IUPAC name of 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one (CID 79737363) is 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one?
The canonical SMILES for 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one is NCCCOC1CCN(C2CCCNC(=O)C2)CC1.
What is the InChIKey of 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one?
The InChIKey is FXSLOQYNRFOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c15-6-2-10-19-13-4-8-17(9-5-13)12-3-1-7-16-14(18)11-12/h12-13H,1-11,15H2,(H,16,18).
What are the key properties of 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one?
4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one has a molecular weight of 269.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 79737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).