1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

C20H21FN4 — CID 111395141

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1nccc2ccccc12
InChIInChI=1S/C20H21FN4/c1-22-20(24-11-9-15-5-4-7-17(21)13-15)25-14-19-18-8-3-2-6-16(18)10-12-23-19/h2-8,10,12-13H,9,11,14H2,1H3,(H2,22,24,25)
InChIKeyMDRTYUOKUSQFBH-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.28
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (PubChem CID 111395141) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
PubChem CID111395141
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1nccc2ccccc12
InChIInChI=1S/C20H21FN4/c1-22-20(24-11-9-15-5-4-7-17(21)13-15)25-14-19-18-8-3-2-6-16(18)10-12-23-19/h2-8,10,12-13H,9,11,14H2,1H3,(H2,22,24,25)
InChIKeyMDRTYUOKUSQFBH-UHFFFAOYSA-N
XLogP3.28
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111396217
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932762

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (CID 111395141) is 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCc1nccc2ccccc12.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The InChIKey is MDRTYUOKUSQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-22-20(24-11-9-15-5-4-7-17(21)13-15)25-14-19-18-8-3-2-6-16(18)10-12-23-19/h2-8,10,12-13H,9,11,14H2,1H3,(H2,22,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine has a molecular weight of 336.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111395141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).