1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine

C23H30F2N4O3 — CID 111921509

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C23H30F2N4O3/c1-26-23(27-15-17-7-9-19(10-8-17)31-14-13-30-2)28-18-11-12-29(16-18)20-5-3-4-6-21(20)32-22(24)25/h3-10,18,22H,11-16H2,1-2H3,(H2,26,27,28)
InChIKeyNXEVZVYDOYNEPC-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.26
Rot. Bonds10

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111921509) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111921509
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C23H30F2N4O3/c1-26-23(27-15-17-7-9-19(10-8-17)31-14-13-30-2)28-18-11-12-29(16-18)20-5-3-4-6-21(20)32-22(24)25/h3-10,18,22H,11-16H2,1-2H3,(H2,26,27,28)
InChIKeyNXEVZVYDOYNEPC-UHFFFAOYSA-N
XLogP3.26
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.26
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-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111921722
4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111921531
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-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921724
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923519
N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111921478
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-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111921463
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111922106
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine (CID 111921509) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OCCOC)cc1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is NXEVZVYDOYNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-26-23(27-15-17-7-9-19(10-8-17)31-14-13-30-2)28-18-11-12-29(16-18)20-5-3-4-6-21(20)32-22(24)25/h3-10,18,22H,11-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 448.51 g/mol, XLogP of 3.26, 10 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-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111921509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).