ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate

C21H36N2O5 — CID 12788653

IUPACethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
InChIInChI=1S/C21H36N2O5/c1-2-28-19(25)13-9-4-3-8-12-17-20(26)22-21(27)23(17)15-14-18(24)16-10-6-5-7-11-16/h16-18,24H,2-15H2,1H3,(H,22,26,27)
InChIKeyXLZWPJLGBYQJNH-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.14
Rot. Bonds12

About ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate

ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate (PubChem CID 12788653) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate
PubChem CID12788653
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Nameethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
InChIInChI=1S/C21H36N2O5/c1-2-28-19(25)13-9-4-3-8-12-17-20(26)22-21(27)23(17)15-14-18(24)16-10-6-5-7-11-16/h16-18,24H,2-15H2,1H3,(H,22,26,27)
InChIKeyXLZWPJLGBYQJNH-UHFFFAOYSA-N
XLogP3.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate?
The IUPAC name of ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate (CID 12788653) is ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate is CCOC(=O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1.
What is the InChIKey of ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate?
The InChIKey is XLZWPJLGBYQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-2-28-19(25)13-9-4-3-8-12-17-20(26)22-21(27)23(17)15-14-18(24)16-10-6-5-7-11-16/h16-18,24H,2-15H2,1H3,(H,22,26,27).
What are the key properties of ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate?
ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate has a molecular weight of 396.53 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate is sourced from PubChem (CID 12788653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).