1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C17H30IN3O4S — CID 111214200

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-6-12-25(4,21)22)20-11-9-14-7-8-15(23-2)16(13-14)24-3;/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyDNKGTPMOFPEIJP-UHFFFAOYSA-N
MW499.42 g/mol
LogP1.85
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111214200) has the molecular formula C17H30IN3O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111214200
Molecular FormulaC17H30IN3O4S
Molecular Weight499.42 g/mol
Exact Mass499.10
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-6-12-25(4,21)22)20-11-9-14-7-8-15(23-2)16(13-14)24-3;/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyDNKGTPMOFPEIJP-UHFFFAOYSA-N
XLogP1.85
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111213146
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111559073
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111213812
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111213506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111214200) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is DNKGTPMOFPEIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-6-12-25(4,21)22)20-11-9-14-7-8-15(23-2)16(13-14)24-3;/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111214200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).