1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

C15H16ClF4N5O — CID 111708677

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1nccn1C(F)F
InChIInChI=1S/C15H16ClF4N5O/c1-21-15(24-8-12-22-4-5-25(12)13(17)18)23-7-9-6-10(16)2-3-11(9)26-14(19)20/h2-6,13-14H,7-8H2,1H3,(H2,21,23,24)
InChIKeyCBIATJNIRWEAMU-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.40
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111708677) has the molecular formula C15H16ClF4N5O and a molecular weight of 393.77 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111708677
Molecular FormulaC15H16ClF4N5O
Molecular Weight393.77 g/mol
Exact Mass393.10
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1nccn1C(F)F
InChIInChI=1S/C15H16ClF4N5O/c1-21-15(24-8-12-22-4-5-25(12)13(17)18)23-7-9-6-10(16)2-3-11(9)26-14(19)20/h2-6,13-14H,7-8H2,1H3,(H2,21,23,24)
InChIKeyCBIATJNIRWEAMU-UHFFFAOYSA-N
XLogP3.40
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.40
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

1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
1-[3-(2,4-dichlorophenyl)propyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111720269
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111708909
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878525
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111708513
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111708677) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is CBIATJNIRWEAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF4N5O/c1-21-15(24-8-12-22-4-5-25(12)13(17)18)23-7-9-6-10(16)2-3-11(9)26-14(19)20/h2-6,13-14H,7-8H2,1H3,(H2,21,23,24).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 393.77 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111708677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).