1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid

C30H31N3O2 — CID 161225481

About 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid

1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 161225481) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 161225481
• Molecular Formula: C30H31N3O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.24
• IUPAC Name: 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid
• SMILES: Cc1ccc(Nc2nc3cc(CC4(C(=O)O)CCC4)ccc3n2[C@@H]2CCCc3ccccc32)cc1
• InChI: InChI=1S/C30H31N3O2/c1-20-10-13-23(14-11-20)31-29-32-25-18-21(19-30(28(34)35)16-5-17-30)12-15-27(25)33(29)26-9-4-7-22-6-2-3-8-24(22)26/h2-3,6,8,10-15,18,26H,4-5,7,9,16-17,19H2,1H3,(H,31,32)(H,34,35)/t26-/m1/s1
• InChIKey: CXMAWGQBDSKTPK-AREMUKBSSA-N
• XLogP: 6.81
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid (CID 161225481) is 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid is Cc1ccc(Nc2nc3cc(CC4(C(=O)O)CCC4)ccc3n2[C@@H]2CCCc3ccccc32)cc1.

What is the InChIKey of 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is CXMAWGQBDSKTPK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-20-10-13-23(14-11-20)31-29-32-25-18-21(19-30(28(34)35)16-5-17-30)12-15-27(25)33(29)26-9-4-7-22-6-2-3-8-24(22)26/h2-3,6,8,10-15,18,26H,4-5,7,9,16-17,19H2,1H3,(H,31,32)(H,34,35)/t26-/m1/s1.

What are the key properties of 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid?

1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 161225481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).