ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate

C21H38N2O6 — CID 12788620

IUPACethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate
SMILESCCCCOC(OCCCC)C1C(=O)NC(=O)N1CCCCCCC(=O)OCC
InChIInChI=1S/C21H38N2O6/c1-4-7-15-28-20(29-16-8-5-2)18-19(25)22-21(26)23(18)14-12-10-9-11-13-17(24)27-6-3/h18,20H,4-16H2,1-3H3,(H,22,25,26)
InChIKeyVKRLCNBNMMXEPM-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.38
Rot. Bonds17

About ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate

ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate (PubChem CID 12788620) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate
PubChem CID12788620
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Nameethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate
SMILESCCCCOC(OCCCC)C1C(=O)NC(=O)N1CCCCCCC(=O)OCC
InChIInChI=1S/C21H38N2O6/c1-4-7-15-28-20(29-16-8-5-2)18-19(25)22-21(26)23(18)14-12-10-9-11-13-17(24)27-6-3/h18,20H,4-16H2,1-3H3,(H,22,25,26)
InChIKeyVKRLCNBNMMXEPM-UHFFFAOYSA-N
XLogP3.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate (CID 12788620) is ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate is CCCCOC(OCCCC)C1C(=O)NC(=O)N1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate?
The InChIKey is VKRLCNBNMMXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6/c1-4-7-15-28-20(29-16-8-5-2)18-19(25)22-21(26)23(18)14-12-10-9-11-13-17(24)27-6-3/h18,20H,4-16H2,1-3H3,(H,22,25,26).
What are the key properties of ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate?
ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate has a molecular weight of 414.54 g/mol, XLogP of 3.38, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-(dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoate is sourced from PubChem (CID 12788620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).