3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea

C23H35N3O2 — CID 42710039

About 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea

3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 42710039) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
• PubChem CID: 42710039
• Molecular Formula: C23H35N3O2
• Molecular Weight: 385.55 g/mol
• Exact Mass: 385.27
• IUPAC Name: 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H35N3O2/c1-17(2)15-25(23(28)24-20-10-5-4-6-11-20)16-22(27)26-14-13-19-9-7-8-12-21(19)18(26)3/h7-9,12,17-18,20H,4-6,10-11,13-16H2,1-3H3,(H,24,28)
• InChIKey: UNKFJTOPKATKQN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (CID 42710039) is 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is CC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?

The InChIKey is UNKFJTOPKATKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-17(2)15-25(23(28)24-20-10-5-4-6-11-20)16-22(27)26-14-13-19-9-7-8-12-21(19)18(26)3/h7-9,12,17-18,20H,4-6,10-11,13-16H2,1-3H3,(H,24,28).

What are the key properties of 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?

3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 385.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).