1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine

C22H24F2N4O — CID 111288521

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccc2cccnc12)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O/c1-25-22(28(2)15-16-8-10-19(11-9-16)29-21(23)24)27-14-12-18-6-3-5-17-7-4-13-26-20(17)18/h3-11,13,21H,12,14-15H2,1-2H3,(H,25,27)
InChIKeyGHKKBOCQLORPTD-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.09
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine (PubChem CID 111288521) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
PubChem CID111288521
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccc2cccnc12)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O/c1-25-22(28(2)15-16-8-10-19(11-9-16)29-21(23)24)27-14-12-18-6-3-5-17-7-4-13-26-20(17)18/h3-11,13,21H,12,14-15H2,1-2H3,(H,25,27)
InChIKeyGHKKBOCQLORPTD-UHFFFAOYSA-N
XLogP4.09
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 111287395
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 109423414
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288210
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288454

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine (CID 111288521) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine is C/N=C(/NCCc1cccc2cccnc12)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine?
The InChIKey is GHKKBOCQLORPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-25-22(28(2)15-16-8-10-19(11-9-16)29-21(23)24)27-14-12-18-6-3-5-17-7-4-13-26-20(17)18/h3-11,13,21H,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine has a molecular weight of 398.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine is sourced from PubChem (CID 111288521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).