1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea

C24H32N2O3 — CID 142037993

About 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea

1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea (PubChem CID 142037993) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea
• PubChem CID: 142037993
• Molecular Formula: C24H32N2O3
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.24
• IUPAC Name: 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)NC3C(C)CCCC3C)cc2)C1
• InChI: InChI=1S/C24H32N2O3/c1-15-11-19-14-29-22(27)24(19,12-15)13-18-7-9-20(10-8-18)25-23(28)26-21-16(2)5-4-6-17(21)3/h7-10,16-17,19,21H,1,4-6,11-14H2,2-3H3,(H2,25,26,28)
• InChIKey: ZXYDJWMDWXHZBS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea?

The IUPAC name of 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea (CID 142037993) is 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea?

The canonical SMILES for 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)NC3C(C)CCCC3C)cc2)C1.

What is the InChIKey of 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea?

The InChIKey is ZXYDJWMDWXHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-15-11-19-14-29-22(27)24(19,12-15)13-18-7-9-20(10-8-18)25-23(28)26-21-16(2)5-4-6-17(21)3/h7-10,16-17,19,21H,1,4-6,11-14H2,2-3H3,(H2,25,26,28).

What are the key properties of 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea?

1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea has a molecular weight of 396.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylcyclohexyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]urea is sourced from PubChem (CID 142037993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).