1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

C18H30N4O2 — CID 71925662

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCOC1CC(NC(=O)NCc2c(C)nn(CC)c2C)C12CCC2
InChIInChI=1S/C18H30N4O2/c1-5-22-13(4)14(12(3)21-22)11-19-17(23)20-15-10-16(24-6-2)18(15)8-7-9-18/h15-16H,5-11H2,1-4H3,(H2,19,20,23)
InChIKeyHSIWBRKAUBWWEJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.67
Rot. Bonds6

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 71925662) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID71925662
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCOC1CC(NC(=O)NCc2c(C)nn(CC)c2C)C12CCC2
InChIInChI=1S/C18H30N4O2/c1-5-22-13(4)14(12(3)21-22)11-19-17(23)20-15-10-16(24-6-2)18(15)8-7-9-18/h15-16H,5-11H2,1-4H3,(H2,19,20,23)
InChIKeyHSIWBRKAUBWWEJ-UHFFFAOYSA-N
XLogP2.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (CID 71925662) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is CCOC1CC(NC(=O)NCc2c(C)nn(CC)c2C)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is HSIWBRKAUBWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-5-22-13(4)14(12(3)21-22)11-19-17(23)20-15-10-16(24-6-2)18(15)8-7-9-18/h15-16H,5-11H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 334.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 71925662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).