ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide

C25H34Br2N4O2 — CID 3088770

IUPACethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide
SMILESBr.Br.CCOC(=O)c1c(CN(C)C23CC4CC(CC(C4)C2)C3)nc2n(C)c3ccccc3n12
InChIInChI=1S/C25H32N4O2.2BrH/c1-4-31-23(30)22-19(26-24-28(3)20-7-5-6-8-21(20)29(22)24)15-27(2)25-12-16-9-17(13-25)11-18(10-16)14-25;;/h5-8,16-18H,4,9-15H2,1-3H3;2*1H
InChIKeyIMANPGZLNCSYEY-UHFFFAOYSA-N
MW582.38 g/mol
LogP5.56
Rot. Bonds5

About ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide

ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide (PubChem CID 3088770) has the molecular formula C25H34Br2N4O2 and a molecular weight of 582.38 g/mol. Its IUPAC name is ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide.

Molecular Properties

Compound Nameethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide
PubChem CID3088770
Molecular FormulaC25H34Br2N4O2
Molecular Weight582.38 g/mol
Exact Mass580.10
IUPAC Nameethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide
SMILESBr.Br.CCOC(=O)c1c(CN(C)C23CC4CC(CC(C4)C2)C3)nc2n(C)c3ccccc3n12
InChIInChI=1S/C25H32N4O2.2BrH/c1-4-31-23(30)22-19(26-24-28(3)20-7-5-6-8-21(20)29(22)24)15-27(2)25-12-16-9-17(13-25)11-18(10-16)14-25;;/h5-8,16-18H,4,9-15H2,1-3H3;2*1H
InChIKeyIMANPGZLNCSYEY-UHFFFAOYSA-N
XLogP5.56
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-methyl-9-propyl-9H-imidazo[1,2-A][1,3]benzimidazole-3-carboxylate
CID 761903
Methyl 4-[2-(azepan-1-yl)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 164615425
methyl 2-methyl-9-[2-(1-piperidinyl)ethyl]-9H-imidazo[1,2-a]benzimidazole-3-carboxylate
CID 799352
9H-Imidazo(1,2-a)benzimidazole-3-carboxylic acid, 9-(2-(diethylamino)ethyl)-2-methyl-, methyl ester, dihydrochloride
CID 218994
9H-Imidazo(1,2-a)benzimidazole-3-carboxylic acid, 9-methyl-2-((methyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)methyl)-, methyl ester, dihydrochloride
CID 2839364
9H-Imidazo(1,2-a)benzimidazole-3-carboxylic acid, 9-butyl-2-((methyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)methyl)-, methyl ester, dihydrochloride
CID 3088772
ethyl 9-[2-(diethylamino)ethyl]-2-methyl-9H-imidazo[1,2-a]benzimidazole-3-carboxylate
CID 767408
methyl 2-methyl-9-[2-(morpholin-4-yl)ethyl]-9H-imidazo[1,2-a]benzimidazole-3-carboxylate
CID 4313268
Methyl 2-methyl-4-(quinolin-2-ylmethyl)imidazo[1,2-a]benzimidazole-1-carboxylate
CID 164613014
Tert-butyl 4-[2-(diethylamino)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 164615919
Benzyl 4-[2-(diethylamino)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 164621164
Methyl 4-[(4-fluorophenyl)methyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 164621525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide?
The IUPAC name of ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide (CID 3088770) is ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide.
What is the SMILES notation for ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide?
The canonical SMILES for ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide is Br.Br.CCOC(=O)c1c(CN(C)C23CC4CC(CC(C4)C2)C3)nc2n(C)c3ccccc3n12.
What is the InChIKey of ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide?
The InChIKey is IMANPGZLNCSYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.2BrH/c1-4-31-23(30)22-19(26-24-28(3)20-7-5-6-8-21(20)29(22)24)15-27(2)25-12-16-9-17(13-25)11-18(10-16)14-25;;/h5-8,16-18H,4,9-15H2,1-3H3;2*1H.
What are the key properties of ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide?
ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide has a molecular weight of 582.38 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-methylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrobromide is sourced from PubChem (CID 3088770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).