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

C18H27N7 — CID 111705495

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H27N7/c1-14(25-9-8-15-6-4-5-7-16(15)12-25)10-20-18(19-2)21-11-17-22-13-23-24(17)3/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyIWOCMMMLWZRNJV-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.93
Rot. Bonds5

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705495) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705495
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H27N7/c1-14(25-9-8-15-6-4-5-7-16(15)12-25)10-20-18(19-2)21-11-17-22-13-23-24(17)3/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyIWOCMMMLWZRNJV-UHFFFAOYSA-N
XLogP0.93
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707706
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215611
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895485
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017832
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954203
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705033
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111706487
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708150
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 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) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is IWOCMMMLWZRNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-14(25-9-8-15-6-4-5-7-16(15)12-25)10-20-18(19-2)21-11-17-22-13-23-24(17)3/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).