1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C20H25F2IN4O — CID 111910242

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-23-20(24-13-15-6-5-9-18(12-15)27-19(21)22)25-16-10-11-26(14-16)17-7-3-2-4-8-17;/h2-9,12,16,19H,10-11,13-14H2,1H3,(H2,23,24,25);1H
InChIKeyQNDSGWFVJSIQMU-UHFFFAOYSA-N
MW502.35 g/mol
LogP3.85
Rot. Bonds6

About 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910242) has the molecular formula C20H25F2IN4O and a molecular weight of 502.35 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910242
Molecular FormulaC20H25F2IN4O
Molecular Weight502.35 g/mol
Exact Mass502.10
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-23-20(24-13-15-6-5-9-18(12-15)27-19(21)22)25-16-10-11-26(14-16)17-7-3-2-4-8-17;/h2-9,12,16,19H,10-11,13-14H2,1H3,(H2,23,24,25);1H
InChIKeyQNDSGWFVJSIQMU-UHFFFAOYSA-N
XLogP3.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 53.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910181
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111909062
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111921478
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111921850

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910242) is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is QNDSGWFVJSIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O.HI/c1-23-20(24-13-15-6-5-9-18(12-15)27-19(21)22)25-16-10-11-26(14-16)17-7-3-2-4-8-17;/h2-9,12,16,19H,10-11,13-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).