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5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide

C21H21N7O2 — CID 24986097

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide
SMILESCN(C)Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N7O2/c1-28(2)11-13-7-3-4-8-14(13)24-19(29)17-18(23-12-22-17)20(30)27-21-25-15-9-5-6-10-16(15)26-21/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,29)(H2,25,26,27,30)
InChIKeyIWMZQBBYCMRCJK-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.85
Rot. Bonds6

About 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide

5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 24986097) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID24986097
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide
SMILESCN(C)Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N7O2/c1-28(2)11-13-7-3-4-8-14(13)24-19(29)17-18(23-12-22-17)20(30)27-21-25-15-9-5-6-10-16(15)26-21/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,29)(H2,25,26,27,30)
InChIKeyIWMZQBBYCMRCJK-UHFFFAOYSA-N
XLogP2.85
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide (CID 24986097) is 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide is CN(C)Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is IWMZQBBYCMRCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-28(2)11-13-7-3-4-8-14(13)24-19(29)17-18(23-12-22-17)20(30)27-21-25-15-9-5-6-10-16(15)26-21/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,29)(H2,25,26,27,30).
What are the key properties of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide?
5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-[(dimethylamino)methyl]phenyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 24986097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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