2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine

C21H28N4O2 — CID 111067352

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(C)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H28N4O2/c1-15(25-11-10-16-6-4-5-7-17(16)14-25)13-23-21(22)24-19-12-18(26-2)8-9-20(19)27-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyYPMREDPTGCZYKN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.88
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111067352) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111067352
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(C)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H28N4O2/c1-15(25-11-10-16-6-4-5-7-17(16)14-25)13-23-21(22)24-19-12-18(26-2)8-9-20(19)27-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyYPMREDPTGCZYKN-UHFFFAOYSA-N
XLogP2.88
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.88
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'}

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111067307
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320
1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
CID 111067324
1-(2,5-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056619
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
1-(2,5-dimethoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111820249
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111056240
1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111096057
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
CID 111056307

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111067352) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CC(C)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is YPMREDPTGCZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(25-11-10-16-6-4-5-7-17(16)14-25)13-23-21(22)24-19-12-18(26-2)8-9-20(19)27-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 368.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111067352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).