3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H31IN4O3S — CID 109385892

IUPAC3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)N(C)CC1CCOC1)S(C)(=O)=O.I
InChIInChI=1S/C14H30N4O3S.HI/c1-5-18(22(4,19)20)9-6-8-16-14(15-2)17(3)11-13-7-10-21-12-13;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyJAVTUWCNPSOSCM-UHFFFAOYSA-N
MW462.40 g/mol
LogP0.82
Rot. Bonds8

About 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385892) has the molecular formula C14H31IN4O3S and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385892
Molecular FormulaC14H31IN4O3S
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)N(C)CC1CCOC1)S(C)(=O)=O.I
InChIInChI=1S/C14H30N4O3S.HI/c1-5-18(22(4,19)20)9-6-8-16-14(15-2)17(3)11-13-7-10-21-12-13;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyJAVTUWCNPSOSCM-UHFFFAOYSA-N
XLogP0.82
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385892) is 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN(CCCN/C(=N\C)N(C)CC1CCOC1)S(C)(=O)=O.I.
What is the InChIKey of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JAVTUWCNPSOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S.HI/c1-5-18(22(4,19)20)9-6-8-16-14(15-2)17(3)11-13-7-10-21-12-13;/h13H,5-12H2,1-4H3,(H,15,16);1H.
What are the key properties of 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).