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

C25H25N3O3 — CID 146525396

IUPAC6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCOCCNCc1ccccc1-c1ccc(-c2cc(C(=O)O)c3nc(C)[nH]c3c2)cc1
InChIInChI=1S/C25H25N3O3/c1-16-27-23-14-20(13-22(25(29)30)24(23)28-16)17-7-9-18(10-8-17)21-6-4-3-5-19(21)15-26-11-12-31-2/h3-10,13-14,26H,11-12,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVKJQWHZMLXQNPA-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.64
Rot. Bonds8

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

6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 146525396) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID146525396
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCOCCNCc1ccccc1-c1ccc(-c2cc(C(=O)O)c3nc(C)[nH]c3c2)cc1
InChIInChI=1S/C25H25N3O3/c1-16-27-23-14-20(13-22(25(29)30)24(23)28-16)17-7-9-18(10-8-17)21-6-4-3-5-19(21)15-26-11-12-31-2/h3-10,13-14,26H,11-12,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVKJQWHZMLXQNPA-UHFFFAOYSA-N
XLogP4.64
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
CID 135313734
1-cyclopropyl-N-[[2-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]methanamine
CID 175937994
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate
CID 142414768
1-[4-[4-[(2-methoxyethylamino)methyl]quinolin-2-yl]phenyl]propan-2-one
CID 159208379
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
3-[(2-methoxyethylamino)methyl]-6-(4-methylphenyl)-1H-pyridin-2-one
CID 82520963
2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073937
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
6-(3,4-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-1H-pyridin-2-one
CID 82520167

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 146525396) is 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is COCCNCc1ccccc1-c1ccc(-c2cc(C(=O)O)c3nc(C)[nH]c3c2)cc1.
What is the InChIKey of 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is VKJQWHZMLXQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-27-23-14-20(13-22(25(29)30)24(23)28-16)17-7-9-18(10-8-17)21-6-4-3-5-19(21)15-26-11-12-31-2/h3-10,13-14,26H,11-12,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).