2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one

C17H32N2O2 — CID 5007490

IUPAC2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C17H32N2O2/c1-5-14(6-2)16(20)18-10-9-11-19(13-12-18)17(21)15(7-3)8-4/h14-15H,5-13H2,1-4H3
InChIKeyQIHPBMWMAQACRG-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.92
Rot. Bonds6

About 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 5007490) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID5007490
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C17H32N2O2/c1-5-14(6-2)16(20)18-10-9-11-19(13-12-18)17(21)15(7-3)8-4/h14-15H,5-13H2,1-4H3
InChIKeyQIHPBMWMAQACRG-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one (CID 5007490) is 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)C(CC)CC)CC1.
What is the InChIKey of 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is QIHPBMWMAQACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-14(6-2)16(20)18-10-9-11-19(13-12-18)17(21)15(7-3)8-4/h14-15H,5-13H2,1-4H3.
What are the key properties of 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 296.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-ethylbutanoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 5007490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).