1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea

C24H30N4O3 — CID 121471235

About 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea

1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 121471235) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea
• PubChem CID: 121471235
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea
• SMILES: COc1ccc([C@@H](C)[C@@H](NC(=O)NC2CCC(O)CC2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C24H30N4O3/c1-15(16-7-13-19(31-2)14-8-16)22(23-26-20-5-3-4-6-21(20)27-23)28-24(30)25-17-9-11-18(29)12-10-17/h3-8,13-15,17-18,22,29H,9-12H2,1-2H3,(H,26,27)(H2,25,28,30)/t15-,17?,18?,22-/m1/s1
• InChIKey: HQGCGMNSLWDDLY-AAGDERGWSA-N
• XLogP: 4.02
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea (CID 121471235) is 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea.

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

The canonical SMILES for 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea is COc1ccc([C@@H](C)[C@@H](NC(=O)NC2CCC(O)CC2)c2nc3ccccc3[nH]2)cc1.

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

The InChIKey is HQGCGMNSLWDDLY-AAGDERGWSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-15(16-7-13-19(31-2)14-8-16)22(23-26-20-5-3-4-6-21(20)27-23)28-24(30)25-17-9-11-18(29)12-10-17/h3-8,13-15,17-18,22,29H,9-12H2,1-2H3,(H,26,27)(H2,25,28,30)/t15-,17?,18?,22-/m1/s1.

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

1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 422.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)propyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 121471235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).