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

C20H27IN4O2 — CID 111056240

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CC(O)CN1CCc2ccccc2C1.I
InChIInChI=1S/C20H26N4O2.HI/c1-26-19-9-5-4-8-18(19)23-20(21)22-12-17(25)14-24-11-10-15-6-2-3-7-16(15)13-24;/h2-9,17,25H,10-14H2,1H3,(H3,21,22,23);1H
InChIKeyMRGGWGUFZJWCPC-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.46
Rot. Bonds6

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111056240) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111056240
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CC(O)CN1CCc2ccccc2C1.I
InChIInChI=1S/C20H26N4O2.HI/c1-26-19-9-5-4-8-18(19)23-20(21)22-12-17(25)14-24-11-10-15-6-2-3-7-16(15)13-24;/h2-9,17,25H,10-14H2,1H3,(H3,21,22,23);1H
InChIKeyMRGGWGUFZJWCPC-UHFFFAOYSA-N
XLogP2.46
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.46
H-Bond Donors ≤ 53
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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056258
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
CID 111056307
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111088824
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111810993
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111378391
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111382518

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111056240) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CC(O)CN1CCc2ccccc2C1.I.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is MRGGWGUFZJWCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-26-19-9-5-4-8-18(19)23-20(21)22-12-17(25)14-24-11-10-15-6-2-3-7-16(15)13-24;/h2-9,17,25H,10-14H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111056240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).