methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate

C25H30N4O4 — CID 51348342

IUPACmethyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cccc3c2n(CCC(C)C)c(=O)n3C)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H30N4O4/c1-16(2)11-12-29-22-18(7-6-8-21(22)27(3)25(29)31)23-26-19-15-17(24(30)33-5)9-10-20(19)28(23)13-14-32-4/h6-10,15-16H,11-14H2,1-5H3
InChIKeyLZTYLKWWLJZWIY-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.84
Rot. Bonds8

About methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 51348342) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID51348342
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cccc3c2n(CCC(C)C)c(=O)n3C)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H30N4O4/c1-16(2)11-12-29-22-18(7-6-8-21(22)27(3)25(29)31)23-26-19-15-17(24(30)33-5)9-10-20(19)28(23)13-14-32-4/h6-10,15-16H,11-14H2,1-5H3
InChIKeyLZTYLKWWLJZWIY-UHFFFAOYSA-N
XLogP3.84
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate (CID 51348342) is methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate is COCCn1c(-c2cccc3c2n(CCC(C)C)c(=O)n3C)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is LZTYLKWWLJZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16(2)11-12-29-22-18(7-6-8-21(22)27(3)25(29)31)23-26-19-15-17(24(30)33-5)9-10-20(19)28(23)13-14-32-4/h6-10,15-16H,11-14H2,1-5H3.
What are the key properties of methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 51348342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).