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

C22H30N4O2 — CID 111057632

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C22H30N4O2/c1-27-20-9-8-17(14-21(20)28-2)15-25-22(23)24-11-5-12-26-13-10-18-6-3-4-7-19(18)16-26/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3,(H3,23,24,25)
InChIKeyICRKELQTNCLUAE-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.56
Rot. Bonds8

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111057632) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111057632
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C22H30N4O2/c1-27-20-9-8-17(14-21(20)28-2)15-25-22(23)24-11-5-12-26-13-10-18-6-3-4-7-19(18)16-26/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3,(H3,23,24,25)
InChIKeyICRKELQTNCLUAE-UHFFFAOYSA-N
XLogP2.56
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
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-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111057632) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCCCN2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is ICRKELQTNCLUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-27-20-9-8-17(14-21(20)28-2)15-25-22(23)24-11-5-12-26-13-10-18-6-3-4-7-19(18)16-26/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111057632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).