methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride

C22H28ClN5O — CID 141259205

IUPACmethyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)OC
InChIInChI=1S/C22H27N5O.ClH/c1-28-20(23)12-6-14-27(15-21-25-17-9-2-3-10-18(17)26-21)19-11-4-7-16-8-5-13-24-22(16)19;/h2-3,5,8-10,13,19,23H,4,6-7,11-12,14-15H2,1H3,(H,25,26);1H/b23-20-;
InChIKeyOQLZNBYXFMFHRN-QTXBERLJSA-N
MW413.95 g/mol
LogP4.66
Rot. Bonds7

About methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride

methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride (PubChem CID 141259205) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride
PubChem CID141259205
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Namemethyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)OC
InChIInChI=1S/C22H27N5O.ClH/c1-28-20(23)12-6-14-27(15-21-25-17-9-2-3-10-18(17)26-21)19-11-4-7-16-8-5-13-24-22(16)19;/h2-3,5,8-10,13,19,23H,4,6-7,11-12,14-15H2,1H3,(H,25,26);1H/b23-20-;
InChIKeyOQLZNBYXFMFHRN-QTXBERLJSA-N
XLogP4.66
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride with MolForge

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Related Compounds

N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
CID 59694175
N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 157089610
N-(1H-benzimidazol-2-ylmethyl)-N-[3-(1H-pyrrol-2-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 161376740
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N-(1H-benzimidazol-2-ylmethyl)-N-[3-(2,3-dihydro-1H-imidazol-4-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 126714291
N-(1H-benzimidazol-2-ylmethyl)-N-(3-fluoropentyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 167559113
N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
CID 59694122
2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine
CID 10172625
N-(1H-benzimidazol-2-ylmethyl)-N-(2-trimethylsilylethoxymethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 69207401
N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 160548314
N-[[3-(aminomethyl)pyrazin-2-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53324533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride?
The IUPAC name of methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride (CID 141259205) is methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride.
What is the SMILES notation for methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride?
The canonical SMILES for methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride is Cl.[H]/N=C(/CCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)OC.
What is the InChIKey of methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride?
The InChIKey is OQLZNBYXFMFHRN-QTXBERLJSA-N. The full InChI is InChI=1S/C22H27N5O.ClH/c1-28-20(23)12-6-14-27(15-21-25-17-9-2-3-10-18(17)26-21)19-11-4-7-16-8-5-13-24-22(16)19;/h2-3,5,8-10,13,19,23H,4,6-7,11-12,14-15H2,1H3,(H,25,26);1H/b23-20-;.
What are the key properties of methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride?
methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride is sourced from PubChem (CID 141259205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).