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

C22H30N4O — CID 111215611

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C22H30N4O/c1-17(26-13-12-18-8-4-5-10-20(18)16-26)14-24-22(23-2)25-15-19-9-6-7-11-21(19)27-3/h4-11,17H,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyZZQHPMJRPBAJCI-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.81
Rot. Bonds6

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111215611) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111215611
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C22H30N4O/c1-17(26-13-12-18-8-4-5-10-20(18)16-26)14-24-22(23-2)25-15-19-9-6-7-11-21(19)27-3/h4-11,17H,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyZZQHPMJRPBAJCI-UHFFFAOYSA-N
XLogP2.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111778464
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111215611) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1OC)NCC(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is ZZQHPMJRPBAJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(26-13-12-18-8-4-5-10-20(18)16-26)14-24-22(23-2)25-15-19-9-6-7-11-21(19)27-3/h4-11,17H,12-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 366.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111215611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).