1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine

C19H21ClF3N3O2 — CID 111176806

IUPAC1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C19H21ClF3N3O2/c1-24-18(25-10-13-4-3-5-15(20)8-13)26-11-14-6-7-16(17(9-14)27-2)28-12-19(21,22)23/h3-9H,10-12H2,1-2H3,(H2,24,25,26)
InChIKeyGXCOUOYHWRVIPY-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.15
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine

1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111176806) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111176806
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C19H21ClF3N3O2/c1-24-18(25-10-13-4-3-5-15(20)8-13)26-11-14-6-7-16(17(9-14)27-2)28-12-19(21,22)23/h3-9H,10-12H2,1-2H3,(H2,24,25,26)
InChIKeyGXCOUOYHWRVIPY-UHFFFAOYSA-N
XLogP4.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.15
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-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111249800
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903258
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383155
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353973

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (CID 111176806) is 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OCC(F)(F)F)c(OC)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is GXCOUOYHWRVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c1-24-18(25-10-13-4-3-5-15(20)8-13)26-11-14-6-7-16(17(9-14)27-2)28-12-19(21,22)23/h3-9H,10-12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 415.84 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111176806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).