2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C18H21ClF2N4O — CID 111709219

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1cccc(C)n1
InChIInChI=1S/C18H21ClF2N4O/c1-3-22-18(24-11-15-6-4-5-12(2)25-15)23-10-13-9-14(19)7-8-16(13)26-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyIKCAIXLYJJWXAV-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.90
Rot. Bonds7

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111709219) has the molecular formula C18H21ClF2N4O and a molecular weight of 382.84 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID111709219
Molecular FormulaC18H21ClF2N4O
Molecular Weight382.84 g/mol
Exact Mass382.14
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1cccc(C)n1
InChIInChI=1S/C18H21ClF2N4O/c1-3-22-18(24-11-15-6-4-5-12(2)25-15)23-10-13-9-14(19)7-8-16(13)26-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyIKCAIXLYJJWXAV-UHFFFAOYSA-N
XLogP3.90
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.90
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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111708615
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 60960466
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111987411
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111708846
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111175645
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111938287
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111709219) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1cccc(C)n1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is IKCAIXLYJJWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O/c1-3-22-18(24-11-15-6-4-5-12(2)25-15)23-10-13-9-14(19)7-8-16(13)26-17(20)21/h4-9,17H,3,10-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 382.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).