1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

C21H29IN4O2 — CID 111055532

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCN2CCc3ccccc3C2)cc1OC.I
InChIInChI=1S/C21H28N4O2.HI/c1-26-19-8-7-16(13-20(19)27-2)14-24-21(22)23-10-12-25-11-9-17-5-3-4-6-18(17)15-25;/h3-8,13H,9-12,14-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyJEPIBWAFRNXKDQ-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.78
Rot. Bonds7

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111055532) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111055532
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCN2CCc3ccccc3C2)cc1OC.I
InChIInChI=1S/C21H28N4O2.HI/c1-26-19-8-7-16(13-20(19)27-2)14-24-21(22)23-10-12-25-11-9-17-5-3-4-6-18(17)15-25;/h3-8,13H,9-12,14-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyJEPIBWAFRNXKDQ-UHFFFAOYSA-N
XLogP2.78
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111067134
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241814
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
CID 111805960
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111055532) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCN2CCc3ccccc3C2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JEPIBWAFRNXKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-26-19-8-7-16(13-20(19)27-2)14-24-21(22)23-10-12-25-11-9-17-5-3-4-6-18(17)15-25;/h3-8,13H,9-12,14-15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111055532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).