4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

C25H26Cl2N8O3 — CID 59349613

IUPAC4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1nc[nH]c1C(=O)Nc1nc2ccc(OCCCN3CCNCC3)cc2[nH]1
InChIInChI=1S/C25H26Cl2N8O3/c26-16-3-1-4-17(27)20(16)33-23(36)21-22(30-14-29-21)24(37)34-25-31-18-6-5-15(13-19(18)32-25)38-12-2-9-35-10-7-28-8-11-35/h1,3-6,13-14,28H,2,7-12H2,(H,29,30)(H,33,36)(H2,31,32,34,37)
InChIKeyDKVFYTSBRWMZEY-UHFFFAOYSA-N
MW557.44 g/mol
LogP3.77
Rot. Bonds9

About 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 59349613) has the molecular formula C25H26Cl2N8O3 and a molecular weight of 557.44 g/mol. Its IUPAC name is 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
PubChem CID59349613
Molecular FormulaC25H26Cl2N8O3
Molecular Weight557.44 g/mol
Exact Mass556.15
IUPAC Name4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1nc[nH]c1C(=O)Nc1nc2ccc(OCCCN3CCNCC3)cc2[nH]1
InChIInChI=1S/C25H26Cl2N8O3/c26-16-3-1-4-17(27)20(16)33-23(36)21-22(30-14-29-21)24(37)34-25-31-18-6-5-15(13-19(18)32-25)38-12-2-9-35-10-7-28-8-11-35/h1,3-6,13-14,28H,2,7-12H2,(H,29,30)(H,33,36)(H2,31,32,34,37)
InChIKeyDKVFYTSBRWMZEY-UHFFFAOYSA-N
XLogP3.77
TPSA140.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
CID 66623561
5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 66623398
4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349520
4-N-(2,4-dimethylphenyl)-5-N-(6-methoxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984419
5-N-(1H-benzimidazol-2-yl)-4-N-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984917
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-6-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984418
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
CID 66623500
4-N-(1H-benzimidazol-2-yl)-5-N-[(3-methoxyphenyl)methyl]-1H-imidazole-4,5-dicarboxamide
CID 24985262
2-methyl-6-(3-piperazin-1-ylpropoxy)-1,3-benzoxazole
CID 154630496
1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
CID 66623545

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (CID 59349613) is 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is O=C(Nc1c(Cl)cccc1Cl)c1nc[nH]c1C(=O)Nc1nc2ccc(OCCCN3CCNCC3)cc2[nH]1.
What is the InChIKey of 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is DKVFYTSBRWMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N8O3/c26-16-3-1-4-17(27)20(16)33-23(36)21-22(30-14-29-21)24(37)34-25-31-18-6-5-15(13-19(18)32-25)38-12-2-9-35-10-7-28-8-11-35/h1,3-6,13-14,28H,2,7-12H2,(H,29,30)(H,33,36)(H2,31,32,34,37).
What are the key properties of 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 557.44 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,6-dichlorophenyl)-5-N-[6-(3-piperazin-1-ylpropoxy)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 59349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).