1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea

C19H26N2O3 — CID 91644698

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea
SMILESCCOC1CC(NC(=O)NC2COc3ccc(C)cc32)C12CCC2
InChIInChI=1S/C19H26N2O3/c1-3-23-17-10-16(19(17)7-4-8-19)21-18(22)20-14-11-24-15-6-5-12(2)9-13(14)15/h5-6,9,14,16-17H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZUNXZXHWMMCPIW-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea (PubChem CID 91644698) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea
PubChem CID91644698
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea
SMILESCCOC1CC(NC(=O)NC2COc3ccc(C)cc32)C12CCC2
InChIInChI=1S/C19H26N2O3/c1-3-23-17-10-16(19(17)7-4-8-19)21-18(22)20-14-11-24-15-6-5-12(2)9-13(14)15/h5-6,9,14,16-17H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZUNXZXHWMMCPIW-UHFFFAOYSA-N
XLogP3.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea (CID 91644698) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea is CCOC1CC(NC(=O)NC2COc3ccc(C)cc32)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea?
The InChIKey is ZUNXZXHWMMCPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-23-17-10-16(19(17)7-4-8-19)21-18(22)20-14-11-24-15-6-5-12(2)9-13(14)15/h5-6,9,14,16-17H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea has a molecular weight of 330.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea is sourced from PubChem (CID 91644698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).