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

C27H37N3O2 — CID 42710910

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

3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (PubChem CID 42710910) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• PubChem CID: 42710910
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• SMILES: CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccc(CC)cc1
• InChI: InChI=1S/C27H37N3O2/c1-4-6-7-10-18-29(27(32)28-24-15-13-22(5-2)14-16-24)20-26(31)30-19-17-23-11-8-9-12-25(23)21(30)3/h8-9,11-16,21H,4-7,10,17-20H2,1-3H3,(H,28,32)
• InChIKey: CDXSPJYCWNXMOQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (CID 42710910) is 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

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

The canonical SMILES for 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccc(CC)cc1.

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

The InChIKey is CDXSPJYCWNXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-6-7-10-18-29(27(32)28-24-15-13-22(5-2)14-16-24)20-26(31)30-19-17-23-11-8-9-12-25(23)21(30)3/h8-9,11-16,21H,4-7,10,17-20H2,1-3H3,(H,28,32).

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

3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea has a molecular weight of 435.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 42710910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).