methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate

C20H22N4O2 — CID 69230922

IUPACmethyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12
InChIInChI=1S/C20H22N4O2/c1-24(16-10-3-6-13-7-5-11-21-18(13)16)12-17-22-15-9-4-8-14(19(15)23-17)20(25)26-2/h4-5,7-9,11,16H,3,6,10,12H2,1-2H3,(H,22,23)
InChIKeyLXEFTQLTPWNJRC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate

methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 69230922) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID69230922
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12
InChIInChI=1S/C20H22N4O2/c1-24(16-10-3-6-13-7-5-11-21-18(13)16)12-17-22-15-9-4-8-14(19(15)23-17)20(25)26-2/h4-5,7-9,11,16H,3,6,10,12H2,1-2H3,(H,22,23)
InChIKeyLXEFTQLTPWNJRC-UHFFFAOYSA-N
XLogP3.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate (CID 69230922) is methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(CN(C)C3CCCc4cccnc43)nc12.
What is the InChIKey of methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is LXEFTQLTPWNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24(16-10-3-6-13-7-5-11-21-18(13)16)12-17-22-15-9-4-8-14(19(15)23-17)20(25)26-2/h4-5,7-9,11,16H,3,6,10,12H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 69230922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).