1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C16H23ClF2N4O — CID 111709145

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCN(C)C1
InChIInChI=1S/C16H23ClF2N4O/c1-20-16(21-8-11-5-6-23(2)10-11)22-9-12-7-13(17)3-4-14(12)24-15(18)19/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyUYECDHRLXMKEIT-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.56
Rot. Bonds6

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111709145) has the molecular formula C16H23ClF2N4O and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111709145
Molecular FormulaC16H23ClF2N4O
Molecular Weight360.84 g/mol
Exact Mass360.15
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCN(C)C1
InChIInChI=1S/C16H23ClF2N4O/c1-20-16(21-8-11-5-6-23(2)10-11)22-9-12-7-13(17)3-4-14(12)24-15(18)19/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyUYECDHRLXMKEIT-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111708794
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111709145) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCN(C)C1.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is UYECDHRLXMKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2N4O/c1-20-16(21-8-11-5-6-23(2)10-11)22-9-12-7-13(17)3-4-14(12)24-15(18)19/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 360.84 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111709145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).