2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine

C17H19ClFN3O2 — CID 111045712

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H19ClFN3O2/c1-23-15-6-4-12(8-16(15)24-2)10-22-17(20)21-9-11-3-5-14(19)13(18)7-11/h3-8H,9-10H2,1-2H3,(H3,20,21,22)
InChIKeyQEKQPWXBZBKLQM-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.10
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine

2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111045712) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111045712
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H19ClFN3O2/c1-23-15-6-4-12(8-16(15)24-2)10-22-17(20)21-9-11-3-5-14(19)13(18)7-11/h3-8H,9-10H2,1-2H3,(H3,20,21,22)
InChIKeyQEKQPWXBZBKLQM-UHFFFAOYSA-N
XLogP3.10
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.10
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111059347
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111045712) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(CN/C(N)=N/Cc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is QEKQPWXBZBKLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-23-15-6-4-12(8-16(15)24-2)10-22-17(20)21-9-11-3-5-14(19)13(18)7-11/h3-8H,9-10H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 351.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).