1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine

C14H25N3O4S — CID 111671498

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCS(C)(=O)=O
InChIInChI=1S/C14H25N3O4S/c1-4-15-13(16-8-6-10-22(3,19)20)17-11-14(2,18)12-7-5-9-21-12/h5,7,9,18H,4,6,8,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyBPNRUYOOIDPGFL-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.48
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111671498) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111671498
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCS(C)(=O)=O
InChIInChI=1S/C14H25N3O4S/c1-4-15-13(16-8-6-10-22(3,19)20)17-11-14(2,18)12-7-5-9-21-12/h5,7,9,18H,4,6,8,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyBPNRUYOOIDPGFL-UHFFFAOYSA-N
XLogP0.48
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671555
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672941
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111519257

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine (CID 111671498) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is BPNRUYOOIDPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-4-15-13(16-8-6-10-22(3,19)20)17-11-14(2,18)12-7-5-9-21-12/h5,7,9,18H,4,6,8,10-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 331.44 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111671498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).