1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone

C16H28N2O3 — CID 64612086

IUPAC1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone
SMILESO=C(C1COCCO1)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C16H28N2O3/c19-16(15-12-20-10-11-21-15)18-9-3-1-2-4-14(18)13-5-7-17-8-6-13/h13-15,17H,1-12H2
InChIKeyLDUYUQBRHLKSFX-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.17
Rot. Bonds2

About 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone

1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone (PubChem CID 64612086) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone
PubChem CID64612086
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone
SMILESO=C(C1COCCO1)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C16H28N2O3/c19-16(15-12-20-10-11-21-15)18-9-3-1-2-4-14(18)13-5-7-17-8-6-13/h13-15,17H,1-12H2
InChIKeyLDUYUQBRHLKSFX-UHFFFAOYSA-N
XLogP1.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone?
The IUPAC name of 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone (CID 64612086) is 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone?
The canonical SMILES for 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone is O=C(C1COCCO1)N1CCCCCC1C1CCNCC1.
What is the InChIKey of 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone?
The InChIKey is LDUYUQBRHLKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c19-16(15-12-20-10-11-21-15)18-9-3-1-2-4-14(18)13-5-7-17-8-6-13/h13-15,17H,1-12H2.
What are the key properties of 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone?
1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone has a molecular weight of 296.41 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 64612086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).