2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid

C27H35N3O3 — CID 118310648

About 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid

2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid (PubChem CID 118310648) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
• PubChem CID: 118310648
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
• SMILES: CC(C)Oc1ccc(Nc2nc3cc(CC(=O)O)ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C27H35N3O3/c1-17(2)33-22-9-7-20(8-10-22)28-26-29-23-13-19(14-25(31)32)6-11-24(23)30(26)21-12-18(3)15-27(4,5)16-21/h6-11,13,17-18,21H,12,14-16H2,1-5H3,(H,28,29)(H,31,32)/t18-,21-/m0/s1
• InChIKey: PWIWVXULADEBKS-RXVVDRJESA-N
• XLogP: 6.58
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?

The IUPAC name of 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid (CID 118310648) is 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid is CC(C)Oc1ccc(Nc2nc3cc(CC(=O)O)ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)cc1.

What is the InChIKey of 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?

The InChIKey is PWIWVXULADEBKS-RXVVDRJESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(2)33-22-9-7-20(8-10-22)28-26-29-23-13-19(14-25(31)32)6-11-24(23)30(26)21-12-18(3)15-27(4,5)16-21/h6-11,13,17-18,21H,12,14-16H2,1-5H3,(H,28,29)(H,31,32)/t18-,21-/m0/s1.

What are the key properties of 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?

2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid has a molecular weight of 449.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118310648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).