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

C30H34N4O2 — CID 121471267

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

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea (PubChem CID 121471267) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
• PubChem CID: 121471267
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NCC2(c3ccccc3)CCCCC2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C30H34N4O2/c1-36-24-16-14-22(15-17-24)20-27(28-32-25-12-6-7-13-26(25)33-28)34-29(35)31-21-30(18-8-3-9-19-30)23-10-4-2-5-11-23/h2,4-7,10-17,27H,3,8-9,18-21H2,1H3,(H,32,33)(H2,31,34,35)/t27-/m1/s1
• InChIKey: CRWMCGIDNIMDLZ-HHHXNRCGSA-N
• XLogP: 6.06
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	6.06
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-[(1-phenylcyclohexyl)methyl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea (CID 121471267) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea.

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

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea is COc1ccc(C[C@@H](NC(=O)NCC2(c3ccccc3)CCCCC2)c2nc3ccccc3[nH]2)cc1.

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

The InChIKey is CRWMCGIDNIMDLZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-36-24-16-14-22(15-17-24)20-27(28-32-25-12-6-7-13-26(25)33-28)34-29(35)31-21-30(18-8-3-9-19-30)23-10-4-2-5-11-23/h2,4-7,10-17,27H,3,8-9,18-21H2,1H3,(H,32,33)(H2,31,34,35)/t27-/m1/s1.

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

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea has a molecular weight of 482.63 g/mol, XLogP of 6.06, 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-[(1-phenylcyclohexyl)methyl]urea is sourced from PubChem (CID 121471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).