1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C23H31FN4O2 — CID 111395497

IUPAC1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCCN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H31FN4O2/c1-25-23(26-9-7-17-5-4-6-20(24)13-17)27-10-12-28-11-8-18-14-21(29-2)22(30-3)15-19(18)16-28/h4-6,13-15H,7-12,16H2,1-3H3,(H2,25,26,27)
InChIKeyAWJKJZQCVHROGS-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.61
Rot. Bonds8

About 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111395497) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111395497
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCCN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H31FN4O2/c1-25-23(26-9-7-17-5-4-6-20(24)13-17)27-10-12-28-11-8-18-14-21(29-2)22(30-3)15-19(18)16-28/h4-6,13-15H,7-12,16H2,1-3H3,(H2,25,26,27)
InChIKeyAWJKJZQCVHROGS-UHFFFAOYSA-N
XLogP2.61
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.61
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

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588896
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111124148
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230424
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001220
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111501569
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264492
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111396262
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111396643

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111395497) is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCCN1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is AWJKJZQCVHROGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-25-23(26-9-7-17-5-4-6-20(24)13-17)27-10-12-28-11-8-18-14-21(29-2)22(30-3)15-19(18)16-28/h4-6,13-15H,7-12,16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 414.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).