6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C26H27N3O2 — CID 135313734

IUPAC6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNC(C)(C)C)cc3)cc2[nH]1
InChIInChI=1S/C26H27N3O2/c1-16-28-23-14-20(13-22(25(30)31)24(23)29-16)17-9-11-18(12-10-17)21-8-6-5-7-19(21)15-27-26(2,3)4/h5-14,27H,15H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyKVYQPNUVMGJJRG-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.79
Rot. Bonds5

About 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313734) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135313734
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNC(C)(C)C)cc3)cc2[nH]1
InChIInChI=1S/C26H27N3O2/c1-16-28-23-14-20(13-22(25(30)31)24(23)29-16)17-9-11-18(12-10-17)21-8-6-5-7-19(21)15-27-26(2,3)4/h5-14,27H,15H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyKVYQPNUVMGJJRG-UHFFFAOYSA-N
XLogP5.79
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135313734) is 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNC(C)(C)C)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KVYQPNUVMGJJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-28-23-14-20(13-22(25(30)31)24(23)29-16)17-9-11-18(12-10-17)21-8-6-5-7-19(21)15-27-26(2,3)4/h5-14,27H,15H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).