2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone

C13H22N2O3 — CID 104750236

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone
SMILESCC(=O)N1CCCN(CC(=O)C2CCOC2)CC1
InChIInChI=1S/C13H22N2O3/c1-11(16)15-5-2-4-14(6-7-15)9-13(17)12-3-8-18-10-12/h12H,2-10H2,1H3
InChIKeyCEEGVYNWNCHIPX-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.15
Rot. Bonds3

About 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone

2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone (PubChem CID 104750236) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone
PubChem CID104750236
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone
SMILESCC(=O)N1CCCN(CC(=O)C2CCOC2)CC1
InChIInChI=1S/C13H22N2O3/c1-11(16)15-5-2-4-14(6-7-15)9-13(17)12-3-8-18-10-12/h12H,2-10H2,1H3
InChIKeyCEEGVYNWNCHIPX-UHFFFAOYSA-N
XLogP0.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-1-yl)-1-(oxan-3-yl)ethanone
CID 130757980
1-(oxolan-3-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 104749907
N,N-dimethyl-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 131905064
1-(oxolan-3-yl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103498923
1-(oxolan-3-yl)-2-piperazin-1-ylethanone
CID 104750458
1-[2-oxo-2-(oxolan-3-yl)ethyl]piperidine-4-carboxamide
CID 104749892
2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684
2-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(oxolan-3-yl)ethanone
CID 106836620
2-(3-azaspiro[5.5]undecan-3-yl)-1-(oxolan-3-yl)ethanone
CID 104750677
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831
1-(oxolan-3-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 104749860
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone (CID 104750236) is 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone is CC(=O)N1CCCN(CC(=O)C2CCOC2)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone?
The InChIKey is CEEGVYNWNCHIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-11(16)15-5-2-4-14(6-7-15)9-13(17)12-3-8-18-10-12/h12H,2-10H2,1H3.
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone?
2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104750236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).