2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate

C32H36N6O6 — CID 138618318

IUPAC2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
SMILESCOc1cc(-c2nc3ccc(C(=O)OCCN(C)C)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)OCCN(C)C)cc2[nH]1
InChIInChI=1S/C32H36N6O6/c1-37(2)11-13-43-31(39)19-7-9-23-25(15-19)35-29(33-23)21-17-28(42-6)22(18-27(21)41-5)30-34-24-10-8-20(16-26(24)36-30)32(40)44-14-12-38(3)4/h7-10,15-18H,11-14H2,1-6H3,(H,33,35)(H,34,36)
InChIKeyHCXZWJVFPXGCAD-UHFFFAOYSA-N
MW600.68 g/mol
LogP4.23
Rot. Bonds12

About 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate

2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138618318) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
PubChem CID138618318
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Name2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
SMILESCOc1cc(-c2nc3ccc(C(=O)OCCN(C)C)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)OCCN(C)C)cc2[nH]1
InChIInChI=1S/C32H36N6O6/c1-37(2)11-13-43-31(39)19-7-9-23-25(15-19)35-29(33-23)21-17-28(42-6)22(18-27(21)41-5)30-34-24-10-8-20(16-26(24)36-30)32(40)44-14-12-38(3)4/h7-10,15-18H,11-14H2,1-6H3,(H,33,35)(H,34,36)
InChIKeyHCXZWJVFPXGCAD-UHFFFAOYSA-N
XLogP4.23
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate (CID 138618318) is 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate is COc1cc(-c2nc3ccc(C(=O)OCCN(C)C)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)OCCN(C)C)cc2[nH]1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is HCXZWJVFPXGCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-37(2)11-13-43-31(39)19-7-9-23-25(15-19)35-29(33-23)21-17-28(42-6)22(18-27(21)41-5)30-34-24-10-8-20(16-26(24)36-30)32(40)44-14-12-38(3)4/h7-10,15-18H,11-14H2,1-6H3,(H,33,35)(H,34,36).
What are the key properties of 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate?
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138618318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).