2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid

C22H19N3O6 — CID 168537694

IUPAC2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cc3nc4ccc(C(=O)O)cc4[nH]3)cc2)C(=O)O1
InChIInChI=1S/C22H19N3O6/c1-22(2)30-20(28)15(21(29)31-22)11-23-14-6-3-12(4-7-14)9-18-24-16-8-5-13(19(26)27)10-17(16)25-18/h3-8,10-11,23H,9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUJTQGRSFHNSKES-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid

2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 168537694) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID168537694
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cc3nc4ccc(C(=O)O)cc4[nH]3)cc2)C(=O)O1
InChIInChI=1S/C22H19N3O6/c1-22(2)30-20(28)15(21(29)31-22)11-23-14-6-3-12(4-7-14)9-18-24-16-8-5-13(19(26)27)10-17(16)25-18/h3-8,10-11,23H,9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUJTQGRSFHNSKES-UHFFFAOYSA-N
XLogP2.98
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 169352881
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
2-[(4-acetamidophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 46328885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid (CID 168537694) is 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid is CC1(C)OC(=O)C(=CNc2ccc(Cc3nc4ccc(C(=O)O)cc4[nH]3)cc2)C(=O)O1.
What is the InChIKey of 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is UJTQGRSFHNSKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-22(2)30-20(28)15(21(29)31-22)11-23-14-6-3-12(4-7-14)9-18-24-16-8-5-13(19(26)27)10-17(16)25-18/h3-8,10-11,23H,9H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid?
2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168537694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).