1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea

C13H22N4O2 — CID 71808361

IUPAC1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
SMILESCOCCNC(=O)NCc1nn(C)c2c1CCCC2
InChIInChI=1S/C13H22N4O2/c1-17-12-6-4-3-5-10(12)11(16-17)9-15-13(18)14-7-8-19-2/h3-9H2,1-2H3,(H2,14,15,18)
InChIKeyJELHDBKZGCVCMX-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.74
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea

1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea (PubChem CID 71808361) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
PubChem CID71808361
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
SMILESCOCCNC(=O)NCc1nn(C)c2c1CCCC2
InChIInChI=1S/C13H22N4O2/c1-17-12-6-4-3-5-10(12)11(16-17)9-15-13(18)14-7-8-19-2/h3-9H2,1-2H3,(H2,14,15,18)
InChIKeyJELHDBKZGCVCMX-UHFFFAOYSA-N
XLogP0.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea (CID 71808361) is 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea is COCCNC(=O)NCc1nn(C)c2c1CCCC2.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The InChIKey is JELHDBKZGCVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-17-12-6-4-3-5-10(12)11(16-17)9-15-13(18)14-7-8-19-2/h3-9H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea has a molecular weight of 266.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea is sourced from PubChem (CID 71808361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).