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

C18H29N3O4 — CID 111268823

IUPAC6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCOCCOC)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C18H29N3O4/c1-19-18(20-6-8-25-10-9-22-2)21-7-5-14-11-16(23-3)17(24-4)12-15(14)13-21/h11-12H,5-10,13H2,1-4H3,(H,19,20)
InChIKeyNSEBVPYIAYUOAC-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.30
Rot. Bonds8

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

6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268823) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268823
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCOCCOC)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C18H29N3O4/c1-19-18(20-6-8-25-10-9-22-2)21-7-5-14-11-16(23-3)17(24-4)12-15(14)13-21/h11-12H,5-10,13H2,1-4H3,(H,19,20)
InChIKeyNSEBVPYIAYUOAC-UHFFFAOYSA-N
XLogP1.30
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
CID 111268781
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111269623
6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269024

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268823) is 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCOCCOC)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NSEBVPYIAYUOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-19-18(20-6-8-25-10-9-22-2)21-7-5-14-11-16(23-3)17(24-4)12-15(14)13-21/h11-12H,5-10,13H2,1-4H3,(H,19,20).
What are the key properties of 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 351.45 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).