1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea

C16H26N4O2 — CID 56795053

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea
SMILESCCOC1CC(N(C)C(=O)Nc2ccn(C)n2)C12CCCC2
InChIInChI=1S/C16H26N4O2/c1-4-22-13-11-12(16(13)8-5-6-9-16)20(3)15(21)17-14-7-10-19(2)18-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,17,18,21)
InChIKeyVIZJDZPBYOSHNB-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea

1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea (PubChem CID 56795053) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea
PubChem CID56795053
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea
SMILESCCOC1CC(N(C)C(=O)Nc2ccn(C)n2)C12CCCC2
InChIInChI=1S/C16H26N4O2/c1-4-22-13-11-12(16(13)8-5-6-9-16)20(3)15(21)17-14-7-10-19(2)18-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,17,18,21)
InChIKeyVIZJDZPBYOSHNB-UHFFFAOYSA-N
XLogP2.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea (CID 56795053) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea is CCOC1CC(N(C)C(=O)Nc2ccn(C)n2)C12CCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is VIZJDZPBYOSHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-22-13-11-12(16(13)8-5-6-9-16)20(3)15(21)17-14-7-10-19(2)18-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,17,18,21).
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea?
1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 306.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 56795053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).