methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate

C15H18N4O2 — CID 139341030

IUPACmethyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
SMILESCC/N=C(\OC)C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C15H18N4O2/c1-3-17-15(21-2)14(20)19-9-10-4-5-12-11(8-10)6-7-18-13(12)16/h4-8H,3,9H2,1-2H3,(H2,16,18)(H,19,20)/b17-15-
InChIKeyBEIOUPVLWVJCJA-ICFOKQHNSA-N
MW286.34 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate

methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate (PubChem CID 139341030) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate.

Molecular Properties

Compound Namemethyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
PubChem CID139341030
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Namemethyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
SMILESCC/N=C(\OC)C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C15H18N4O2/c1-3-17-15(21-2)14(20)19-9-10-4-5-12-11(8-10)6-7-18-13(12)16/h4-8H,3,9H2,1-2H3,(H2,16,18)(H,19,20)/b17-15-
InChIKeyBEIOUPVLWVJCJA-ICFOKQHNSA-N
XLogP1.50
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.50
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'}

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Related Compounds

6-(methylaminomethyl)isoquinolin-1-amine
CID 139340899
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-5-(2-methoxyphenyl)pyridine-3-carboxamide;methane
CID 167652755
6-[(benzylamino)methyl]isoquinolin-1-amine
CID 53322817
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
[4-(1-aminoisoquinolin-6-yl)-2-methylbutan-2-yl] carbamate
CID 151804979
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate?
The IUPAC name of methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate (CID 139341030) is methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate.
What is the SMILES notation for methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate?
The canonical SMILES for methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate is CC/N=C(\OC)C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate?
The InChIKey is BEIOUPVLWVJCJA-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-17-15(21-2)14(20)19-9-10-4-5-12-11(8-10)6-7-18-13(12)16/h4-8H,3,9H2,1-2H3,(H2,16,18)(H,19,20)/b17-15-.
What are the key properties of methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate?
methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate has a molecular weight of 286.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate is sourced from PubChem (CID 139341030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).