2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide

C68H61FN12O8 — CID 158179580

IUPAC2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)O)ccc4n3O)cc2)cc1.CN(C)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n(O)c2c1.Cc1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N(C)C)cc3)cc1)n2O
InChIInChI=1S/C23H20N4O4.C23H22N4O2.C22H19FN4O2/c1-26(2)18-10-5-15(6-11-18)22(28)24-17-8-3-14(4-9-17)21-25-19-13-16(23(29)30)7-12-20(19)27(21)31;1-15-4-13-21-20(14-15)25-22(27(21)29)16-5-9-18(10-6-16)24-23(28)17-7-11-19(12-8-17)26(2)3;1-26(2)18-11-12-19-20(13-18)27(29)21(25-19)14-5-9-17(10-6-14)24-22(28)15-3-7-16(23)8-4-15/h3-13,31H,1-2H3,(H,24,28)(H,29,30);4-14,29H,1-3H3,(H,24,28);3-13,29H,1-2H3,(H,24,28)
InChIKeyFYKLWCXSJDFQSG-UHFFFAOYSA-N
MW1193.31 g/mol
LogP12.92
Rot. Bonds13

About 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide

2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide (PubChem CID 158179580) has the molecular formula C68H61FN12O8 and a molecular weight of 1193.31 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide
PubChem CID158179580
Molecular FormulaC68H61FN12O8
Molecular Weight1193.31 g/mol
Exact Mass1192.47
IUPAC Name2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)O)ccc4n3O)cc2)cc1.CN(C)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n(O)c2c1.Cc1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N(C)C)cc3)cc1)n2O
InChIInChI=1S/C23H20N4O4.C23H22N4O2.C22H19FN4O2/c1-26(2)18-10-5-15(6-11-18)22(28)24-17-8-3-14(4-9-17)21-25-19-13-16(23(29)30)7-12-20(19)27(21)31;1-15-4-13-21-20(14-15)25-22(27(21)29)16-5-9-18(10-6-16)24-23(28)17-7-11-19(12-8-17)26(2)3;1-26(2)18-11-12-19-20(13-18)27(29)21(25-19)14-5-9-17(10-6-14)24-22(28)15-3-7-16(23)8-4-15/h3-13,31H,1-2H3,(H,24,28)(H,29,30);4-14,29H,1-3H3,(H,24,28);3-13,29H,1-2H3,(H,24,28)
InChIKeyFYKLWCXSJDFQSG-UHFFFAOYSA-N
XLogP12.92
TPSA248.47 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.31
LogP ≤ 512.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide (CID 158179580) is 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide is CN(C)c1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)O)ccc4n3O)cc2)cc1.CN(C)c1ccc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n(O)c2c1.Cc1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N(C)C)cc3)cc1)n2O.
What is the InChIKey of 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide?
The InChIKey is FYKLWCXSJDFQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4.C23H22N4O2.C22H19FN4O2/c1-26(2)18-10-5-15(6-11-18)22(28)24-17-8-3-14(4-9-17)21-25-19-13-16(23(29)30)7-12-20(19)27(21)31;1-15-4-13-21-20(14-15)25-22(27(21)29)16-5-9-18(10-6-16)24-23(28)17-7-11-19(12-8-17)26(2)3;1-26(2)18-11-12-19-20(13-18)27(29)21(25-19)14-5-9-17(10-6-14)24-22(28)15-3-7-16(23)8-4-15/h3-13,31H,1-2H3,(H,24,28)(H,29,30);4-14,29H,1-3H3,(H,24,28);3-13,29H,1-2H3,(H,24,28).
What are the key properties of 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide?
2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide has a molecular weight of 1193.31 g/mol, XLogP of 12.92, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-1-hydroxybenzimidazole-5-carboxylic acid;N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]-4-fluorobenzamide;4-(dimethylamino)-N-[4-(1-hydroxy-5-methylbenzimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 158179580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).