1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C21H33F2N5O — CID 111921463

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)CN1CCCC1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H33F2N5O/c1-16(14-27-10-5-6-11-27)13-25-21(24-2)26-17-9-12-28(15-17)18-7-3-4-8-19(18)29-20(22)23/h3-4,7-8,16-17,20H,5-6,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyZEJQQWZMMCUXSI-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.76
Rot. Bonds8

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111921463) has the molecular formula C21H33F2N5O and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111921463
Molecular FormulaC21H33F2N5O
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)CN1CCCC1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H33F2N5O/c1-16(14-27-10-5-6-11-27)13-25-21(24-2)26-17-9-12-28(15-17)18-7-3-4-8-19(18)29-20(22)23/h3-4,7-8,16-17,20H,5-6,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyZEJQQWZMMCUXSI-UHFFFAOYSA-N
XLogP2.76
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111922129
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]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111921837
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]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111921509
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
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111921332

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111921463) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is C/N=C(\NCC(C)CN1CCCC1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is ZEJQQWZMMCUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N5O/c1-16(14-27-10-5-6-11-27)13-25-21(24-2)26-17-9-12-28(15-17)18-7-3-4-8-19(18)29-20(22)23/h3-4,7-8,16-17,20H,5-6,9-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 409.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111921463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).