1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C21H30F2N6O — CID 111921433

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H30F2N6O/c1-3-24-21(25-11-6-7-16-13-26-28(2)14-16)27-17-10-12-29(15-17)18-8-4-5-9-19(18)30-20(22)23/h4-5,8-9,13-14,17,20H,3,6-7,10-12,15H2,1-2H3,(H2,24,25,27)
InChIKeyOQCLTBUUHVXOMP-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.79
Rot. Bonds9

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111921433) has the molecular formula C21H30F2N6O and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111921433
Molecular FormulaC21H30F2N6O
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C21H30F2N6O/c1-3-24-21(25-11-6-7-16-13-26-28(2)14-16)27-17-10-12-29(15-17)18-8-4-5-9-19(18)30-20(22)23/h4-5,8-9,13-14,17,20H,3,6-7,10-12,15H2,1-2H3,(H2,24,25,27)
InChIKeyOQCLTBUUHVXOMP-UHFFFAOYSA-N
XLogP2.79
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111920390
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111921756
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111922151
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111921560
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654
1-cyclopropyl-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110989071
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111921441

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111921433) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is OQCLTBUUHVXOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O/c1-3-24-21(25-11-6-7-16-13-26-28(2)14-16)27-17-10-12-29(15-17)18-8-4-5-9-19(18)30-20(22)23/h4-5,8-9,13-14,17,20H,3,6-7,10-12,15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 420.51 g/mol, XLogP of 2.79, 9 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-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111921433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).