1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C19H31FN4O3S — CID 109444749

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C19H31FN4O3S/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyIIZHRKTUGQUUFT-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.15
Rot. Bonds7

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109444749) has the molecular formula C19H31FN4O3S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109444749
Molecular FormulaC19H31FN4O3S
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C19H31FN4O3S/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyIIZHRKTUGQUUFT-UHFFFAOYSA-N
XLogP1.15
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109444749) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is IIZHRKTUGQUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 414.55 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109444749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).