1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea

C24H22Cl2N4O2 — CID 121471368

About 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea

1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea (PubChem CID 121471368) has the molecular formula C24H22Cl2N4O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea
• PubChem CID: 121471368
• Molecular Formula: C24H22Cl2N4O2
• Molecular Weight: 469.37 g/mol
• Exact Mass: 468.11
• IUPAC Name: 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea
• SMILES: COc1ccc(CC(NC(=O)NCc2cc(Cl)ccc2Cl)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C24H22Cl2N4O2/c1-32-18-9-6-15(7-10-18)12-22(23-28-20-4-2-3-5-21(20)29-23)30-24(31)27-14-16-13-17(25)8-11-19(16)26/h2-11,13,22H,12,14H2,1H3,(H,28,29)(H2,27,30,31)
• InChIKey: XKDPUJIKVBIAMQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea?

The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea (CID 121471368) is 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea.

What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea?

The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea is COc1ccc(CC(NC(=O)NCc2cc(Cl)ccc2Cl)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea?

The InChIKey is XKDPUJIKVBIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2/c1-32-18-9-6-15(7-10-18)12-22(23-28-20-4-2-3-5-21(20)29-23)30-24(31)27-14-16-13-17(25)8-11-19(16)26/h2-11,13,22H,12,14H2,1H3,(H,28,29)(H2,27,30,31).

What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea?

1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea has a molecular weight of 469.37 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea is sourced from PubChem (CID 121471368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).