[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C20H32N2O7 — CID 74227633

IUPAC[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCOCCOCCOCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1
InChIInChI=1S/C20H32N2O7/c1-17(23)28-15-19-5-4-18(29-19)14-21-6-3-7-22(9-8-21)20(24)16-27-13-12-26-11-10-25-2/h4-5H,3,6-16H2,1-2H3
InChIKeyLNJNVLHGDPRSMD-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.06
Rot. Bonds12

About [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 74227633) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID74227633
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCOCCOCCOCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1
InChIInChI=1S/C20H32N2O7/c1-17(23)28-15-19-5-4-18(29-19)14-21-6-3-7-22(9-8-21)20(24)16-27-13-12-26-11-10-25-2/h4-5H,3,6-16H2,1-2H3
InChIKeyLNJNVLHGDPRSMD-UHFFFAOYSA-N
XLogP1.06
TPSA90.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate with MolForge

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Related Compounds

[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5170898
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3853223
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3449142
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23819923
[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3798053
1-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 75439073
[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5092270
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 74227633) is [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is COCCOCCOCC(=O)N1CCCN(Cc2ccc(COC(C)=O)o2)CC1.
What is the InChIKey of [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is LNJNVLHGDPRSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-17(23)28-15-19-5-4-18(29-19)14-21-6-3-7-22(9-8-21)20(24)16-27-13-12-26-11-10-25-2/h4-5H,3,6-16H2,1-2H3.
What are the key properties of [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 412.48 g/mol, XLogP of 1.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 74227633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).