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

C26H27ClN4O2 — CID 121471482

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

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea (PubChem CID 121471482) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea
• PubChem CID: 121471482
• Molecular Formula: C26H27ClN4O2
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.18
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NC(C)(C)c2ccc(Cl)cc2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H27ClN4O2/c1-26(2,18-10-12-19(27)13-11-18)31-25(32)30-23(16-17-8-14-20(33-3)15-9-17)24-28-21-6-4-5-7-22(21)29-24/h4-15,23H,16H2,1-3H3,(H,28,29)(H2,30,31,32)/t23-/m1/s1
• InChIKey: NHUKRLDNJXNLEZ-HSZRJFAPSA-N
• XLogP: 5.74
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	5.74
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-chlorophenyl)propan-2-yl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea (CID 121471482) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea.

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

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea is COc1ccc(C[C@@H](NC(=O)NC(C)(C)c2ccc(Cl)cc2)c2nc3ccccc3[nH]2)cc1.

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

The InChIKey is NHUKRLDNJXNLEZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-26(2,18-10-12-19(27)13-11-18)31-25(32)30-23(16-17-8-14-20(33-3)15-9-17)24-28-21-6-4-5-7-22(21)29-24/h4-15,23H,16H2,1-3H3,(H,28,29)(H2,30,31,32)/t23-/m1/s1.

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

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea has a molecular weight of 462.98 g/mol, XLogP of 5.74, 7 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-chlorophenyl)propan-2-yl]urea is sourced from PubChem (CID 121471482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).