N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

C21H34N4O3 — CID 111269125

IUPACN-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H34N4O3/c1-7-22-20(24-10-9-23-19(26)21(2,3)4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25/h12-13H,7-11,14H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyZJEWCQDYYRKVQY-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.19
Rot. Bonds6

About N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111269125) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111269125
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H34N4O3/c1-7-22-20(24-10-9-23-19(26)21(2,3)4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25/h12-13H,7-11,14H2,1-6H3,(H,22,24)(H,23,26)
InChIKeyZJEWCQDYYRKVQY-UHFFFAOYSA-N
XLogP2.19
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111269618
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111268810
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268653
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111269906
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-butan-2-yl-3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]propanamide
CID 111268989
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 111269125) is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CCNC(=O)C(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is ZJEWCQDYYRKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-7-22-20(24-10-9-23-19(26)21(2,3)4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25/h12-13H,7-11,14H2,1-6H3,(H,22,24)(H,23,26).
What are the key properties of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 390.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111269125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).