1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C22H28F2N4O — CID 111288233

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N4O/c1-25-22(27(2)15-17-8-10-20(11-9-17)29-21(23)24)26-14-18-12-13-28(16-18)19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3,(H,25,26)
InChIKeyPUDRCAZEVSNHOM-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.82
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111288233) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111288233
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N4O/c1-25-22(27(2)15-17-8-10-20(11-9-17)29-21(23)24)26-14-18-12-13-28(16-18)19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3,(H,25,26)
InChIKeyPUDRCAZEVSNHOM-UHFFFAOYSA-N
XLogP3.82
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111288101
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-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
CID 111288711

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111288233) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is PUDRCAZEVSNHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-25-22(27(2)15-17-8-10-20(11-9-17)29-21(23)24)26-14-18-12-13-28(16-18)19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3,(H,25,26).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 402.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).