1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea

C26H28N4O2 — CID 121471282

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea (PubChem CID 121471282) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
• PubChem CID: 121471282
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NCCc2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H28N4O2/c1-18-7-9-19(10-8-18)15-16-27-26(31)30-24(17-20-11-13-21(32-2)14-12-20)25-28-22-5-3-4-6-23(22)29-25/h3-14,24H,15-17H2,1-2H3,(H,28,29)(H2,27,30,31)/t24-/m1/s1
• InChIKey: LPMKBSGBQIQVRQ-XMMPIXPASA-N
• XLogP: 4.71
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea (CID 121471282) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea is COc1ccc(C[C@@H](NC(=O)NCCc2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea?

The InChIKey is LPMKBSGBQIQVRQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-7-9-19(10-8-18)15-16-27-26(31)30-24(17-20-11-13-21(32-2)14-12-20)25-28-22-5-3-4-6-23(22)29-25/h3-14,24H,15-17H2,1-2H3,(H,28,29)(H2,27,30,31)/t24-/m1/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea has a molecular weight of 428.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 121471282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).