6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H29N3O3 — CID 111268577

IUPAC6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H29N3O3/c1-23-22(24-13-16-5-7-17(8-6-16)15-26-2)25-10-9-18-11-20(27-3)21(28-4)12-19(18)14-25/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,23,24)
InChIKeyGHTJAEDSBFRUBX-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.98
Rot. Bonds6

About 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268577) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268577
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H29N3O3/c1-23-22(24-13-16-5-7-17(8-6-16)15-26-2)25-10-9-18-11-20(27-3)21(28-4)12-19(18)14-25/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,23,24)
InChIKeyGHTJAEDSBFRUBX-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.98
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'}

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Related Compounds

6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111268562
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
6,7-dimethoxy-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269673
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269542
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268577) is 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCc1ccc(COC)cc1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is GHTJAEDSBFRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-23-22(24-13-16-5-7-17(8-6-16)15-26-2)25-10-9-18-11-20(27-3)21(28-4)12-19(18)14-25/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,23,24).
What are the key properties of 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 383.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).