1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C16H31IN4O4S — CID 111400152

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccco1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H30N4O4S.HI/c1-3-17-16(18-9-6-11-20-25(21,22)4-2)19-10-7-12-23-14-15-8-5-13-24-15;/h5,8,13,20H,3-4,6-7,9-12,14H2,1-2H3,(H2,17,18,19);1H
InChIKeyPUBZCSRADSEJRD-UHFFFAOYSA-N
MW502.42 g/mol
LogP1.69
Rot. Bonds13

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111400152) has the molecular formula C16H31IN4O4S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111400152
Molecular FormulaC16H31IN4O4S
Molecular Weight502.42 g/mol
Exact Mass502.11
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccco1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H30N4O4S.HI/c1-3-17-16(18-9-6-11-20-25(21,22)4-2)19-10-7-12-23-14-15-8-5-13-24-15;/h5,8,13,20H,3-4,6-7,9-12,14H2,1-2H3,(H2,17,18,19);1H
InChIKeyPUBZCSRADSEJRD-UHFFFAOYSA-N
XLogP1.69
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 51.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111128283
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111399164
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111399934
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111247939
N-[2-[[N-ethyl-N'-[3-(furan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111399205
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169126
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388055
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111399243
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354201
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111398865
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399050

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111400152) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PUBZCSRADSEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4S.HI/c1-3-17-16(18-9-6-11-20-25(21,22)4-2)19-10-7-12-23-14-15-8-5-13-24-15;/h5,8,13,20H,3-4,6-7,9-12,14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).