2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone

C18H26N2O5 — CID 108547727

IUPAC2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H26N2O5/c1-23-12-13-24-14-17(21)19-8-5-9-20(11-10-19)18(22)15-25-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
InChIKeyHVCLZZUYRURSHY-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.79
Rot. Bonds8

About 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone

2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108547727) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108547727
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H26N2O5/c1-23-12-13-24-14-17(21)19-8-5-9-20(11-10-19)18(22)15-25-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
InChIKeyHVCLZZUYRURSHY-UHFFFAOYSA-N
XLogP0.79
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenoxyethanone
CID 91918267
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone (CID 108547727) is 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone is COCCOCC(=O)N1CCCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HVCLZZUYRURSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-23-12-13-24-14-17(21)19-8-5-9-20(11-10-19)18(22)15-25-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone?
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).