1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C14H26N4O3S — CID 111354606

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C14H26N4O3S/c1-4-18(22(3,19)20)11-6-9-16-14(15-2)17-10-8-13-7-5-12-21-13/h5,7,12H,4,6,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyZEKCZJODKNDBBI-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.66
Rot. Bonds9

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111354606) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111354606
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C14H26N4O3S/c1-4-18(22(3,19)20)11-6-9-16-14(15-2)17-10-8-13-7-5-12-21-13/h5,7,12H,4,6,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyZEKCZJODKNDBBI-UHFFFAOYSA-N
XLogP0.66
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399131
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(furan-2-ylmethyl)guanidine
CID 110938928
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111692545
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354837
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957106
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111354606) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is CCN(CCCN/C(=N\C)NCCc1ccco1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is ZEKCZJODKNDBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-4-18(22(3,19)20)11-6-9-16-14(15-2)17-10-8-13-7-5-12-21-13/h5,7,12H,4,6,8-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 330.45 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111354606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).