1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C20H28N4O3S — CID 110937364

IUPAC1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCc1ccco1
InChIInChI=1S/C20H28N4O3S/c1-2-21-20(23-16-18-10-8-14-27-18)22-15-17-9-4-5-11-19(17)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyBZUNKXABTKWZAP-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.71
Rot. Bonds7

About 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 110937364) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID110937364
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCc1ccco1
InChIInChI=1S/C20H28N4O3S/c1-2-21-20(23-16-18-10-8-14-27-18)22-15-17-9-4-5-11-19(17)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyBZUNKXABTKWZAP-UHFFFAOYSA-N
XLogP2.71
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
1-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124768
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine
CID 110938972
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 110938971
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937324
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110938384
1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794465
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 110937364) is 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCc1ccco1.
What is the InChIKey of 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is BZUNKXABTKWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-2-21-20(23-16-18-10-8-14-27-18)22-15-17-9-4-5-11-19(17)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 110937364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).