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

C16H30N2O4 — CID 108547676

IUPAC2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)COCCOC)CC1
InChIInChI=1S/C16H30N2O4/c1-4-14(5-2)16(20)18-8-6-7-17(9-10-18)15(19)13-22-12-11-21-3/h14H,4-13H2,1-3H3
InChIKeyLCIIOWPWIXEYFC-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.15
Rot. Bonds8

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

2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547676) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547676
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)COCCOC)CC1
InChIInChI=1S/C16H30N2O4/c1-4-14(5-2)16(20)18-8-6-7-17(9-10-18)15(19)13-22-12-11-21-3/h14H,4-13H2,1-3H3
InChIKeyLCIIOWPWIXEYFC-UHFFFAOYSA-N
XLogP1.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108543737
2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545393
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
4-[2-(2-methoxyethoxy)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 108570063
4-[2-(2-methoxyethoxy)acetyl]piperazine-1-sulfonamide
CID 113235213
methyl 4-(2-ethylbutanoyl)piperazine-1-carboxylate
CID 110818049
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione
CID 108536740

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 108547676) is 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)COCCOC)CC1.
What is the InChIKey of 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is LCIIOWPWIXEYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-4-14(5-2)16(20)18-8-6-7-17(9-10-18)15(19)13-22-12-11-21-3/h14H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 314.43 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).