1,4-bis(azepan-1-yl)butane-1,4-dione

C16H28N2O2 — CID 5206430

IUPAC1,4-bis(azepan-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C16H28N2O2/c19-15(17-11-5-1-2-6-12-17)9-10-16(20)18-13-7-3-4-8-14-18/h1-14H2
InChIKeyBBMCLZUXIOMELQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.57
Rot. Bonds3

About 1,4-bis(azepan-1-yl)butane-1,4-dione

1,4-bis(azepan-1-yl)butane-1,4-dione (PubChem CID 5206430) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1,4-bis(azepan-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(azepan-1-yl)butane-1,4-dione
PubChem CID5206430
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1,4-bis(azepan-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C16H28N2O2/c19-15(17-11-5-1-2-6-12-17)9-10-16(20)18-13-7-3-4-8-14-18/h1-14H2
InChIKeyBBMCLZUXIOMELQ-UHFFFAOYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3-bis(azepan-1-yl)propan-1-one
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CID 108952660
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
chloromethyl 4-(azepan-1-yl)-4-oxobutanoate
CID 54136178
4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
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CID 3613534
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(azepan-1-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(azepan-1-yl)butane-1,4-dione (CID 5206430) is 1,4-bis(azepan-1-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(azepan-1-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(azepan-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCCCC1)N1CCCCCC1.
What is the InChIKey of 1,4-bis(azepan-1-yl)butane-1,4-dione?
The InChIKey is BBMCLZUXIOMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c19-15(17-11-5-1-2-6-12-17)9-10-16(20)18-13-7-3-4-8-14-18/h1-14H2.
What are the key properties of 1,4-bis(azepan-1-yl)butane-1,4-dione?
1,4-bis(azepan-1-yl)butane-1,4-dione has a molecular weight of 280.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(azepan-1-yl)butane-1,4-dione is sourced from PubChem (CID 5206430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).