3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea

C27H37N3O2 — CID 42710908

About 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea

3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (PubChem CID 42710908) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• PubChem CID: 42710908
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• SMILES: CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H37N3O2/c1-5-6-7-10-17-29(27(32)28-26-20(2)12-11-13-21(26)3)19-25(31)30-18-16-23-14-8-9-15-24(23)22(30)4/h8-9,11-15,22H,5-7,10,16-19H2,1-4H3,(H,28,32)
• InChIKey: SFEZCDJVJCPLNA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.86
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-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?

The IUPAC name of 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (CID 42710908) is 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?

The canonical SMILES for 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?

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

What are the key properties of 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?

3-(2,6-dimethylphenyl)-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 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 42710908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).