1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C20H32F2N4O2 — CID 111288257

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H32F2N4O2/c1-15(2)12-26-9-10-27-18(14-26)11-24-20(23-3)25(4)13-16-5-7-17(8-6-16)28-19(21)22/h5-8,15,18-19H,9-14H2,1-4H3,(H,23,24)
InChIKeyLMSNWVPVTVBGBR-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.65
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111288257) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111288257
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H32F2N4O2/c1-15(2)12-26-9-10-27-18(14-26)11-24-20(23-3)25(4)13-16-5-7-17(8-6-16)28-19(21)22/h5-8,15,18-19H,9-14H2,1-4H3,(H,23,24)
InChIKeyLMSNWVPVTVBGBR-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111288257) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCC1CN(CC(C)C)CCO1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is LMSNWVPVTVBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-15(2)12-26-9-10-27-18(14-26)11-24-20(23-3)25(4)13-16-5-7-17(8-6-16)28-19(21)22/h5-8,15,18-19H,9-14H2,1-4H3,(H,23,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 398.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111288257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).