2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid

C30H26N4O3 — CID 10255007

IUPAC2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1)C(=O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H26N4O3/c1-34(29(35)18-28-32-26-11-4-5-12-27(26)33-28)19-20-7-6-8-22(17-20)21-13-15-23(16-14-21)31-25-10-3-2-9-24(25)30(36)37/h2-17,31H,18-19H2,1H3,(H,32,33)(H,36,37)
InChIKeyZXYAISAXHJWARO-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.87
Rot. Bonds8

About 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid

2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid (PubChem CID 10255007) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid
PubChem CID10255007
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1)C(=O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H26N4O3/c1-34(29(35)18-28-32-26-11-4-5-12-27(26)33-28)19-20-7-6-8-22(17-20)21-13-15-23(16-14-21)31-25-10-3-2-9-24(25)30(36)37/h2-17,31H,18-19H2,1H3,(H,32,33)(H,36,37)
InChIKeyZXYAISAXHJWARO-UHFFFAOYSA-N
XLogP5.87
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid
CID 69416108
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899
N-methyl-2-phenyl-N-[(4-phenylphenyl)methyl]acetamide
CID 55580695
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
3-(1H-benzimidazol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 17470683
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
CID 10051782
2-(4-hydroxyanilino)benzoic acid
CID 11593806
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(3-phenylpropylsulfonyl)acetamide
CID 55690455
2-amino-N-[[3-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 70572290
2-amino-N-[[3-(4-benzoylphenyl)phenyl]methyl]-N-methylacetamide
CID 70572253
3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
CID 60988746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid (CID 10255007) is 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid is CN(Cc1cccc(-c2ccc(Nc3ccccc3C(=O)O)cc2)c1)C(=O)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
The InChIKey is ZXYAISAXHJWARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-34(29(35)18-28-32-26-11-4-5-12-27(26)33-28)19-20-7-6-8-22(17-20)21-13-15-23(16-14-21)31-25-10-3-2-9-24(25)30(36)37/h2-17,31H,18-19H2,1H3,(H,32,33)(H,36,37).
What are the key properties of 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid?
2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 10255007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).