1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

C23H31FN4O2 — CID 111844759

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCCN2CCOCC2)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C23H31FN4O2/c1-18-6-7-20(15-22(18)24)17-27-23(25-2)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,8-13,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyLWQYTNFVRFUHID-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.71
Rot. Bonds8

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 111844759) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID111844759
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCCN2CCOCC2)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C23H31FN4O2/c1-18-6-7-20(15-22(18)24)17-27-23(25-2)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,8-13,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyLWQYTNFVRFUHID-UHFFFAOYSA-N
XLogP2.71
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.71
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111844758
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111227284
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918710
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134226
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111169329
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885028
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111047946
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111603440
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111397763

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 111844759) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(OCCN2CCOCC2)c1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is LWQYTNFVRFUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-18-6-7-20(15-22(18)24)17-27-23(25-2)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,8-13,16-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 414.53 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111844759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).