1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine

C21H29N3O4S — CID 110059552

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESCc1cc(C/N=C(\NCCc2ccco2)NCC2CCOC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H29N3O4S/c1-16-12-17(5-6-20(16)29(2,25)26)13-23-21(24-14-18-8-11-27-15-18)22-9-7-19-4-3-10-28-19/h3-6,10,12,18H,7-9,11,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyZKNDJOJCKKDXSE-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.31
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 110059552) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
PubChem CID110059552
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
SMILESCc1cc(C/N=C(\NCCc2ccco2)NCC2CCOC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H29N3O4S/c1-16-12-17(5-6-20(16)29(2,25)26)13-23-21(24-14-18-8-11-27-15-18)22-9-7-19-4-3-10-28-19/h3-6,10,12,18H,7-9,11,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyZKNDJOJCKKDXSE-UHFFFAOYSA-N
XLogP2.31
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.31
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

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110059561
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110050960
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110053136
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059989
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110057489
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine (CID 110059552) is 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine is Cc1cc(C/N=C(\NCCc2ccco2)NCC2CCOC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ZKNDJOJCKKDXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-16-12-17(5-6-20(16)29(2,25)26)13-23-21(24-14-18-8-11-27-15-18)22-9-7-19-4-3-10-28-19/h3-6,10,12,18H,7-9,11,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 419.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110059552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).