N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H33N3O3 — CID 111269719

IUPACN-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCCCOC)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H33N3O3/c1-5-21-20(22-10-7-6-8-12-24-2)23-11-9-16-13-18(25-3)19(26-4)14-17(16)15-23/h13-14H,5-12,15H2,1-4H3,(H,21,22)
InChIKeyNQYKOHUSEJRQCZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.84
Rot. Bonds9

About N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269719) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269719
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC NameN-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCCCOC)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H33N3O3/c1-5-21-20(22-10-7-6-8-12-24-2)23-11-9-16-13-18(25-3)19(26-4)14-17(16)15-23/h13-14H,5-12,15H2,1-4H3,(H,21,22)
InChIKeyNQYKOHUSEJRQCZ-UHFFFAOYSA-N
XLogP2.84
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268653
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111268842
N-ethyl-6,7-dimethoxy-N'-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269919
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269154
N-amino-6,7-dimethoxy-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512912

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269719) is N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCCCCOC)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NQYKOHUSEJRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-5-21-20(22-10-7-6-8-12-24-2)23-11-9-16-13-18(25-3)19(26-4)14-17(16)15-23/h13-14H,5-12,15H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 363.50 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).