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

C22H32N4O2S — CID 111269625

IUPACN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H32N4O2S/c1-6-23-22(24-14-18(25(2)3)21-8-7-11-29-21)26-10-9-16-12-19(27-4)20(28-5)13-17(16)15-26/h7-8,11-13,18H,6,9-10,14-15H2,1-5H3,(H,23,24)
InChIKeyUZMXJUGMUQVETG-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.39
Rot. Bonds7

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

N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269625) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269625
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H32N4O2S/c1-6-23-22(24-14-18(25(2)3)21-8-7-11-29-21)26-10-9-16-12-19(27-4)20(28-5)13-17(16)15-26/h7-8,11-13,18H,6,9-10,14-15H2,1-5H3,(H,23,24)
InChIKeyUZMXJUGMUQVETG-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268819
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269766
N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269711
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639
6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269308
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-6,7-dimethoxy-N'-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269919
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269625) is N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CC(c1cccs1)N(C)C)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is UZMXJUGMUQVETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-6-23-22(24-14-18(25(2)3)21-8-7-11-29-21)26-10-9-16-12-19(27-4)20(28-5)13-17(16)15-26/h7-8,11-13,18H,6,9-10,14-15H2,1-5H3,(H,23,24).
What are the key properties of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 416.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).