1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

C28H30N4O3 — CID 121471125

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 121471125) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• PubChem CID: 121471125
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NC2CCCc3c(OC)cccc32)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C28H30N4O3/c1-34-19-15-13-18(14-16-19)17-25(27-29-23-9-3-4-10-24(23)30-27)32-28(33)31-22-11-5-8-21-20(22)7-6-12-26(21)35-2/h3-4,6-7,9-10,12-16,22,25H,5,8,11,17H2,1-2H3,(H,29,30)(H2,31,32,33)/t22?,25-/m1/s1
• InChIKey: CVQJFYJOKUDMPB-NRWPOFLRSA-N
• XLogP: 5.24
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 121471125) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

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

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is COc1ccc(C[C@@H](NC(=O)NC2CCCc3c(OC)cccc32)c2nc3ccccc3[nH]2)cc1.

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

The InChIKey is CVQJFYJOKUDMPB-NRWPOFLRSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-34-19-15-13-18(14-16-19)17-25(27-29-23-9-3-4-10-24(23)30-27)32-28(33)31-22-11-5-8-21-20(22)7-6-12-26(21)35-2/h3-4,6-7,9-10,12-16,22,25H,5,8,11,17H2,1-2H3,(H,29,30)(H2,31,32,33)/t22?,25-/m1/s1.

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

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 470.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 121471125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).