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

C26H35N3O3 — CID 3400414

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

1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (PubChem CID 3400414) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• PubChem CID: 3400414
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
• SMILES: CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C26H35N3O3/c1-4-5-6-9-17-28(26(31)27-22-12-14-23(32-3)15-13-22)19-25(30)29-18-16-21-10-7-8-11-24(21)20(29)2/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,27,31)
• InChIKey: BGXVOZGLJLNCJW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (CID 3400414) is 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

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

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

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

The InChIKey is BGXVOZGLJLNCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-4-5-6-9-17-28(26(31)27-22-12-14-23(32-3)15-13-22)19-25(30)29-18-16-21-10-7-8-11-24(21)20(29)2/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,27,31).

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

1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea has a molecular weight of 437.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 3400414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).