3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C17H29N5O2 — CID 71861129

IUPAC3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCOC1CC(NC(=O)N(C)Cc2ncnn2C)C12CCCCC2
InChIInChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23)
InChIKeyHQQAZFQJTKFBOL-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds5

About 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71861129) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71861129
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCOC1CC(NC(=O)N(C)Cc2ncnn2C)C12CCCCC2
InChIInChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23)
InChIKeyHQQAZFQJTKFBOL-UHFFFAOYSA-N
XLogP2.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71861129) is 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CCOC1CC(NC(=O)N(C)Cc2ncnn2C)C12CCCCC2.
What is the InChIKey of 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is HQQAZFQJTKFBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23).
What are the key properties of 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71861129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).