1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

C19H32N4O2 — CID 71868014

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCOC1CC(NC(=O)NC(CC)c2c(C)nn(C)c2C)C12CCC2
InChIInChI=1S/C19H32N4O2/c1-6-14(17-12(3)22-23(5)13(17)4)20-18(24)21-15-11-16(25-7-2)19(15)9-8-10-19/h14-16H,6-11H2,1-5H3,(H2,20,21,24)
InChIKeyAHUWDIVPCWCVJE-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (PubChem CID 71868014) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
PubChem CID71868014
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCOC1CC(NC(=O)NC(CC)c2c(C)nn(C)c2C)C12CCC2
InChIInChI=1S/C19H32N4O2/c1-6-14(17-12(3)22-23(5)13(17)4)20-18(24)21-15-11-16(25-7-2)19(15)9-8-10-19/h14-16H,6-11H2,1-5H3,(H2,20,21,24)
InChIKeyAHUWDIVPCWCVJE-UHFFFAOYSA-N
XLogP3.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.13
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-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (CID 71868014) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is CCOC1CC(NC(=O)NC(CC)c2c(C)nn(C)c2C)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The InChIKey is AHUWDIVPCWCVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-6-14(17-12(3)22-23(5)13(17)4)20-18(24)21-15-11-16(25-7-2)19(15)9-8-10-19/h14-16H,6-11H2,1-5H3,(H2,20,21,24).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea has a molecular weight of 348.49 g/mol, XLogP of 3.13, 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-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).