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

C21H27IN4O2 — CID 111811097

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCC(=O)N2CCc3ccccc3C2)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-27-19-9-4-8-18(14-19)24-21(22)23-12-5-10-20(26)25-13-11-16-6-2-3-7-17(16)15-25;/h2-4,6-9,14H,5,10-13,15H2,1H3,(H3,22,23,24);1H
InChIKeyQRAHMGZPFGQDBR-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111811097) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111811097
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCC(=O)N2CCc3ccccc3C2)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-27-19-9-4-8-18(14-19)24-21(22)23-12-5-10-20(26)25-13-11-16-6-2-3-7-17(16)15-25;/h2-4,6-9,14H,5,10-13,15H2,1H3,(H3,22,23,24);1H
InChIKeyQRAHMGZPFGQDBR-UHFFFAOYSA-N
XLogP3.40
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
1-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111811097) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCCC(=O)N2CCc3ccccc3C2)c1.I.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QRAHMGZPFGQDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-27-19-9-4-8-18(14-19)24-21(22)23-12-5-10-20(26)25-13-11-16-6-2-3-7-17(16)15-25;/h2-4,6-9,14H,5,10-13,15H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111811097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).