1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C21H27F2IN4 — CID 110950647

IUPAC1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26F2N4.HI/c1-24-21(26(2)14-16-6-4-3-5-7-16)25-13-17-10-11-27(15-17)18-8-9-19(22)20(23)12-18;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,24,25);1H
InChIKeyWTKZXJJDUSLSQH-UHFFFAOYSA-N
MW500.38 g/mol
LogP4.12
Rot. Bonds5

About 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110950647) has the molecular formula C21H27F2IN4 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110950647
Molecular FormulaC21H27F2IN4
Molecular Weight500.38 g/mol
Exact Mass500.12
IUPAC Name1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26F2N4.HI/c1-24-21(26(2)14-16-6-4-3-5-7-16)25-13-17-10-11-27(15-17)18-8-9-19(22)20(23)12-18;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,24,25);1H
InChIKeyWTKZXJJDUSLSQH-UHFFFAOYSA-N
XLogP4.12
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111288233
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 71884624
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 110950647) is 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is WTKZXJJDUSLSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4.HI/c1-24-21(26(2)14-16-6-4-3-5-7-16)25-13-17-10-11-27(15-17)18-8-9-19(22)20(23)12-18;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110950647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).