2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine

C22H30F2N4O3 — CID 110058854

IUPAC2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCc1ccc(OC(F)F)c(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c1
InChIInChI=1S/C22H30F2N4O3/c1-17-4-5-20(31-21(23)24)18(15-17)16-27-22(25-7-6-19-3-2-12-30-19)26-8-9-28-10-13-29-14-11-28/h2-5,12,15,21H,6-11,13-14,16H2,1H3,(H2,25,26,27)
InChIKeyYTWYDCULASGSIU-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.80
Rot. Bonds10

About 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine

2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 110058854) has the molecular formula C22H30F2N4O3 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID110058854
Molecular FormulaC22H30F2N4O3
Molecular Weight436.50 g/mol
Exact Mass436.23
IUPAC Name2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCc1ccc(OC(F)F)c(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c1
InChIInChI=1S/C22H30F2N4O3/c1-17-4-5-20(31-21(23)24)18(15-17)16-27-22(25-7-6-19-3-2-12-30-19)26-8-9-28-10-13-29-14-11-28/h2-5,12,15,21H,6-11,13-14,16H2,1H3,(H2,25,26,27)
InChIKeyYTWYDCULASGSIU-UHFFFAOYSA-N
XLogP2.80
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777259
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777297
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777255
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111188204
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110938477
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 110058936
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
1-ethyl-2-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110938057
2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058958
1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111777386

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 110058854) is 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine is Cc1ccc(OC(F)F)c(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c1.
What is the InChIKey of 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is YTWYDCULASGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O3/c1-17-4-5-20(31-21(23)24)18(15-17)16-27-22(25-7-6-19-3-2-12-30-19)26-8-9-28-10-13-29-14-11-28/h2-5,12,15,21H,6-11,13-14,16H2,1H3,(H2,25,26,27).
What are the key properties of 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine?
2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 436.50 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 110058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).