1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

C14H23N3O4S — CID 111444517

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C14H23N3O4S/c1-15-13(16-10-12-4-3-7-21-12)17-11-14(22(2,18)19)5-8-20-9-6-14/h3-4,7H,5-6,8-11H2,1-2H3,(H2,15,16,17)
InChIKeyVSYKXNSHGNYVCJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.54
Rot. Bonds5

About 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (PubChem CID 111444517) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
PubChem CID111444517
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C14H23N3O4S/c1-15-13(16-10-12-4-3-7-21-12)17-11-14(22(2,18)19)5-8-20-9-6-14/h3-4,7H,5-6,8-11H2,1-2H3,(H2,15,16,17)
InChIKeyVSYKXNSHGNYVCJ-UHFFFAOYSA-N
XLogP0.54
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.54
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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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 111544379
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111122374
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
CID 111796266
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797561
1-(furan-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 110934708
1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 119114490
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
N-(furan-2-ylmethyl)-N'-[(4-hydroxyoxan-4-yl)methyl]oxamide
CID 90534194
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111790792
1-(furan-2-ylmethyl)-2-methyl-3-(2-pyrrol-1-ylethyl)guanidine;hydroiodide
CID 111975016

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (CID 111444517) is 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is C/N=C(\NCc1ccco1)NCC1(S(C)(=O)=O)CCOCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The InChIKey is VSYKXNSHGNYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-15-13(16-10-12-4-3-7-21-12)17-11-14(22(2,18)19)5-8-20-9-6-14/h3-4,7H,5-6,8-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine has a molecular weight of 329.42 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111444517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).