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

C18H28F2N4O3S — CID 111287707

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H28F2N4O3S/c1-21-18(22-12-14-8-10-24(11-9-14)28(3,25)26)23(2)13-15-4-6-16(7-5-15)27-17(19)20/h4-7,14,17H,8-13H2,1-3H3,(H,21,22)
InChIKeyNZFUSHJQVJGBJL-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.97
Rot. Bonds7

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

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111287707) has the molecular formula C18H28F2N4O3S and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111287707
Molecular FormulaC18H28F2N4O3S
Molecular Weight418.51 g/mol
Exact Mass418.19
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H28F2N4O3S/c1-21-18(22-12-14-8-10-24(11-9-14)28(3,25)26)23(2)13-15-4-6-16(7-5-15)27-17(19)20/h4-7,14,17H,8-13H2,1-3H3,(H,21,22)
InChIKeyNZFUSHJQVJGBJL-UHFFFAOYSA-N
XLogP1.97
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.97
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-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111287707) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is NZFUSHJQVJGBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O3S/c1-21-18(22-12-14-8-10-24(11-9-14)28(3,25)26)23(2)13-15-4-6-16(7-5-15)27-17(19)20/h4-7,14,17H,8-13H2,1-3H3,(H,21,22).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 418.51 g/mol, XLogP of 1.97, 7 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-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111287707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).