2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

C18H27ClF2N4O2 — CID 111547759

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCN1CCOCC1
InChIInChI=1S/C18H27ClF2N4O2/c1-2-22-18(23-6-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24)
InChIKeyWKFZESQSVUVVJI-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.72
Rot. Bonds9

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111547759) has the molecular formula C18H27ClF2N4O2 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111547759
Molecular FormulaC18H27ClF2N4O2
Molecular Weight404.89 g/mol
Exact Mass404.18
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCN1CCOCC1
InChIInChI=1S/C18H27ClF2N4O2/c1-2-22-18(23-6-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24)
InChIKeyWKFZESQSVUVVJI-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
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
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111709088
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111866328
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111708873

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (CID 111547759) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCCN1CCOCC1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is WKFZESQSVUVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O2/c1-2-22-18(23-6-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 404.89 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).