methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride

C27H38Cl2N4O2 — CID 3088772

IUPACmethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride
SMILESCCCCn1c2ccccc2n2c(C(=O)OC)c(CN(C)C34CC5CC(CC(C5)C3)C4)nc12.Cl.Cl
InChIInChI=1S/C27H36N4O2.2ClH/c1-4-5-10-30-22-8-6-7-9-23(22)31-24(25(32)33-3)21(28-26(30)31)17-29(2)27-14-18-11-19(15-27)13-20(12-18)16-27;;/h6-9,18-20H,4-5,10-17H2,1-3H3;2*1H
InChIKeyCJXUMBYQUZBMNN-UHFFFAOYSA-N
MW521.53 g/mol
LogP6.12
Rot. Bonds7

About methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride

methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride (PubChem CID 3088772) has the molecular formula C27H38Cl2N4O2 and a molecular weight of 521.53 g/mol. Its IUPAC name is methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride
PubChem CID3088772
Molecular FormulaC27H38Cl2N4O2
Molecular Weight521.53 g/mol
Exact Mass520.24
IUPAC Namemethyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride
SMILESCCCCn1c2ccccc2n2c(C(=O)OC)c(CN(C)C34CC5CC(CC(C5)C3)C4)nc12.Cl.Cl
InChIInChI=1S/C27H36N4O2.2ClH/c1-4-5-10-30-22-8-6-7-9-23(22)31-24(25(32)33-3)21(28-26(30)31)17-29(2)27-14-18-11-19(15-27)13-20(12-18)16-27;;/h6-9,18-20H,4-5,10-17H2,1-3H3;2*1H
InChIKeyCJXUMBYQUZBMNN-UHFFFAOYSA-N
XLogP6.12
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride (CID 3088772) is methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride is CCCCn1c2ccccc2n2c(C(=O)OC)c(CN(C)C34CC5CC(CC(C5)C3)C4)nc12.Cl.Cl.
What is the InChIKey of methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride?
The InChIKey is CJXUMBYQUZBMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.2ClH/c1-4-5-10-30-22-8-6-7-9-23(22)31-24(25(32)33-3)21(28-26(30)31)17-29(2)27-14-18-11-19(15-27)13-20(12-18)16-27;;/h6-9,18-20H,4-5,10-17H2,1-3H3;2*1H.
What are the key properties of methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride?
methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride has a molecular weight of 521.53 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate;dihydrochloride is sourced from PubChem (CID 3088772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).