1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C19H29F3N4O2 — CID 111714194

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1c(F)cccc1OC(F)F)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C19H29F3N4O2/c1-13(2)11-26-7-8-27-14(12-26)9-24-19(23-3)25-10-15-16(20)5-4-6-17(15)28-18(21)22/h4-6,13-14,18H,7-12H2,1-3H3,(H2,23,24,25)
InChIKeyDHGNRQKQJJSVSF-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.45
Rot. Bonds8

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111714194) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111714194
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1c(F)cccc1OC(F)F)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C19H29F3N4O2/c1-13(2)11-26-7-8-27-14(12-26)9-24-19(23-3)25-10-15-16(20)5-4-6-17(15)28-18(21)22/h4-6,13-14,18H,7-12H2,1-3H3,(H2,23,24,25)
InChIKeyDHGNRQKQJJSVSF-UHFFFAOYSA-N
XLogP2.45
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.45
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368825
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111502600
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111797003
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111578310
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111714194) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCc1c(F)cccc1OC(F)F)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is DHGNRQKQJJSVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-13(2)11-26-7-8-27-14(12-26)9-24-19(23-3)25-10-15-16(20)5-4-6-17(15)28-18(21)22/h4-6,13-14,18H,7-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111714194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).