methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C19H23N3O3 — CID 110947442

IUPACmethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3/c1-13-17(18(23)24-3)10-16(25-13)11-21-19(20-2)22-9-8-14-6-4-5-7-15(14)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyIYDOWXSPSAVJJC-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.51
Rot. Bonds3

About methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 110947442) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID110947442
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3/c1-13-17(18(23)24-3)10-16(25-13)11-21-19(20-2)22-9-8-14-6-4-5-7-15(14)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyIYDOWXSPSAVJJC-UHFFFAOYSA-N
XLogP2.51
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110984907
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
methyl 5-[[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612592
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylfuran-3-carboxylate
CID 103830750
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110946606
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 110947442) is methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc2C1.
What is the InChIKey of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is IYDOWXSPSAVJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-17(18(23)24-3)10-16(25-13)11-21-19(20-2)22-9-8-14-6-4-5-7-15(14)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 110947442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).