methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate

C20H26N4O2 — CID 164615425

IUPACmethyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
SMILESCOC(=O)c1c(C)nc2n(CCN3CCCCCC3)c3ccccc3n12
InChIInChI=1S/C20H26N4O2/c1-15-18(19(25)26-2)24-17-10-6-5-9-16(17)23(20(24)21-15)14-13-22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyMKIIWURMYDBCCP-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate

methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate (PubChem CID 164615425) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
PubChem CID164615425
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
SMILESCOC(=O)c1c(C)nc2n(CCN3CCCCCC3)c3ccccc3n12
InChIInChI=1S/C20H26N4O2/c1-15-18(19(25)26-2)24-17-10-6-5-9-16(17)23(20(24)21-15)14-13-22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyMKIIWURMYDBCCP-UHFFFAOYSA-N
XLogP3.26
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate?
The IUPAC name of methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate (CID 164615425) is methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate?
The canonical SMILES for methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate is COC(=O)c1c(C)nc2n(CCN3CCCCCC3)c3ccccc3n12.
What is the InChIKey of methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate?
The InChIKey is MKIIWURMYDBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-18(19(25)26-2)24-17-10-6-5-9-16(17)23(20(24)21-15)14-13-22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate?
methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate is sourced from PubChem (CID 164615425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).