1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine

C23H26F2N6O — CID 111921599

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C23H26F2N6O/c1-26-23(28-14-17-6-2-3-7-19(17)31-13-11-27-16-31)29-18-10-12-30(15-18)20-8-4-5-9-21(20)32-22(24)25/h2-9,11,13,16,18,22H,10,12,14-15H2,1H3,(H2,26,28,29)
InChIKeyKREPYPGWMBUTCZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.42
Rot. Bonds7

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111921599) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID111921599
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C23H26F2N6O/c1-26-23(28-14-17-6-2-3-7-19(17)31-13-11-27-16-31)29-18-10-12-30(15-18)20-8-4-5-9-21(20)32-22(24)25/h2-9,11,13,16,18,22H,10,12,14-15H2,1H3,(H2,26,28,29)
InChIKeyKREPYPGWMBUTCZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.42
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'}

Analyze 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111920559
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111922050
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110959252
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111921722
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111921313
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111921312
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111921748
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111921473

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 111921599) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is KREPYPGWMBUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-26-23(28-14-17-6-2-3-7-19(17)31-13-11-27-16-31)29-18-10-12-30(15-18)20-8-4-5-9-21(20)32-22(24)25/h2-9,11,13,16,18,22H,10,12,14-15H2,1H3,(H2,26,28,29).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 440.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111921599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).