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

C23H32N4O2 — CID 111200498

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C23H32N4O2/c1-17(27-12-11-19-7-5-6-8-20(19)16-27)14-25-23(24-2)26-15-18-9-10-21(28-3)22(13-18)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyLHYSUCKZZVDKRD-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.82
Rot. Bonds7

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111200498) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111200498
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C23H32N4O2/c1-17(27-12-11-19-7-5-6-8-20(19)16-27)14-25-23(24-2)26-15-18-9-10-21(28-3)22(13-18)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyLHYSUCKZZVDKRD-UHFFFAOYSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.82
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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215611
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201379
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111200316
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895485
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705495
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111067134
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111200498) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is LHYSUCKZZVDKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(27-12-11-19-7-5-6-8-20(19)16-27)14-25-23(24-2)26-15-18-9-10-21(28-3)22(13-18)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 396.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).