4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid

C18H17N3O5 — CID 139419465

IUPAC4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
SMILESCOc1cc2nc(Nc3ccc(C(=O)O)cc3)[nH]c2cc1CCC(=O)O
InChIInChI=1S/C18H17N3O5/c1-26-15-9-14-13(8-11(15)4-7-16(22)23)20-18(21-14)19-12-5-2-10(3-6-12)17(24)25/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyXIOIKNSBPHXEAV-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.03
Rot. Bonds7

About 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid

4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid (PubChem CID 139419465) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
PubChem CID139419465
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
SMILESCOc1cc2nc(Nc3ccc(C(=O)O)cc3)[nH]c2cc1CCC(=O)O
InChIInChI=1S/C18H17N3O5/c1-26-15-9-14-13(8-11(15)4-7-16(22)23)20-18(21-14)19-12-5-2-10(3-6-12)17(24)25/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyXIOIKNSBPHXEAV-UHFFFAOYSA-N
XLogP3.03
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
CID 139419513
methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
CID 139419612
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
CID 144901844
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
2-(4-methoxyanilino)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 66587024
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
CID 144901685
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)acetic acid
CID 61366087

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid (CID 139419465) is 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid is COc1cc2nc(Nc3ccc(C(=O)O)cc3)[nH]c2cc1CCC(=O)O.
What is the InChIKey of 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid?
The InChIKey is XIOIKNSBPHXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-15-9-14-13(8-11(15)4-7-16(22)23)20-18(21-14)19-12-5-2-10(3-6-12)17(24)25/h2-3,5-6,8-9H,4,7H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21).
What are the key properties of 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid?
4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 139419465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).