1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C30H34ClN3O2 — CID 18688876

About 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18688876) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 18688876
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1oc2ccc(CN(C)C)cc2c1-c1ccccc1Cl
• InChI: InChI=1S/C30H34ClN3O2/c1-18(2)21-11-9-12-22(19(3)4)28(21)32-30(35)33-29-27(23-10-7-8-13-25(23)31)24-16-20(17-34(5)6)14-15-26(24)36-29/h7-16,18-19H,17H2,1-6H3,(H2,32,33,35)
• InChIKey: JLUKLLYUQSFBJG-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 18688876) is 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1oc2ccc(CN(C)C)cc2c1-c1ccccc1Cl.

What is the InChIKey of 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is JLUKLLYUQSFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-18(2)21-11-9-12-22(19(3)4)28(21)32-30(35)33-29-27(23-10-7-8-13-25(23)31)24-16-20(17-34(5)6)14-15-26(24)36-29/h7-16,18-19H,17H2,1-6H3,(H2,32,33,35).

What are the key properties of 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 504.07 g/mol, XLogP of 8.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chlorophenyl)-5-[(dimethylamino)methyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18688876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).