1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

C25H26BrN7O3 — CID 66623217

IUPAC1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C25H26BrN7O3/c1-14-2-3-16(26)10-20(14)33-13-29-21(23(27)34)22(33)24(35)32-25-30-18-5-4-17(11-19(18)31-25)36-12-15-6-8-28-9-7-15/h2-5,10-11,13,15,28H,6-9,12H2,1H3,(H2,27,34)(H2,30,31,32,35)
InChIKeyUFHURKREGVMLMZ-UHFFFAOYSA-N
MW552.43 g/mol
LogP3.55
Rot. Bonds7

About 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (PubChem CID 66623217) has the molecular formula C25H26BrN7O3 and a molecular weight of 552.43 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
PubChem CID66623217
Molecular FormulaC25H26BrN7O3
Molecular Weight552.43 g/mol
Exact Mass551.13
IUPAC Name1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C25H26BrN7O3/c1-14-2-3-16(26)10-20(14)33-13-29-21(23(27)34)22(33)24(35)32-25-30-18-5-4-17(11-19(18)31-25)36-12-15-6-8-28-9-7-15/h2-5,10-11,13,15,28H,6-9,12H2,1H3,(H2,27,34)(H2,30,31,32,35)
InChIKeyUFHURKREGVMLMZ-UHFFFAOYSA-N
XLogP3.55
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (CID 66623217) is 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is Cc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC3CCNCC3)cc2[nH]1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The InChIKey is UFHURKREGVMLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN7O3/c1-14-2-3-16(26)10-20(14)33-13-29-21(23(27)34)22(33)24(35)32-25-30-18-5-4-17(11-19(18)31-25)36-12-15-6-8-28-9-7-15/h2-5,10-11,13,15,28H,6-9,12H2,1H3,(H2,27,34)(H2,30,31,32,35).
What are the key properties of 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide has a molecular weight of 552.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).