2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C21H29IN4O — CID 111056258

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-9-16(2)11-19(10-15)24-21(22)23-12-20(26)14-25-8-7-17-5-3-4-6-18(17)13-25;/h3-6,9-11,20,26H,7-8,12-14H2,1-2H3,(H3,22,23,24);1H
InChIKeyCCUCWFPUGBEDDA-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111056258) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111056258
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-9-16(2)11-19(10-15)24-21(22)23-12-20(26)14-25-8-7-17-5-3-4-6-18(17)13-25;/h3-6,9-11,20,26H,7-8,12-14H2,1-2H3,(H3,22,23,24);1H
InChIKeyCCUCWFPUGBEDDA-UHFFFAOYSA-N
XLogP3.07
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111056240
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
CID 111056307
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074656
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058117
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111098147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111056258) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1.I.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is CCUCWFPUGBEDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-15-9-16(2)11-19(10-15)24-21(22)23-12-20(26)14-25-8-7-17-5-3-4-6-18(17)13-25;/h3-6,9-11,20,26H,7-8,12-14H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111056258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).