1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C14H24N2O3 — CID 110796627

IUPAC1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C14H24N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h12H,2-11H2,1H3
InChIKeyILFFPTBTSJNYBI-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.03
Rot. Bonds3

About 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796627) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796627
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C14H24N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h12H,2-11H2,1H3
InChIKeyILFFPTBTSJNYBI-UHFFFAOYSA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate
CID 110797511
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 60937548
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
2-cyclohexyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 71944684
3-(ethylamino)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]butan-1-one
CID 62837418
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797569
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
(2R)-2-amino-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 103793993
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110796627) is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ILFFPTBTSJNYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h12H,2-11H2,1H3.
What are the key properties of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 268.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).