1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide

C14H30IN3O2S — CID 111634861

IUPAC1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1CC1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-15-13(16-10-12-6-7-12)17-11-14(2,3)8-9-20(4,18)19;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyVYOBSEWDSLDGJK-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.03
Rot. Bonds8

About 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide

1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111634861) has the molecular formula C14H30IN3O2S and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
PubChem CID111634861
Molecular FormulaC14H30IN3O2S
Molecular Weight431.38 g/mol
Exact Mass431.11
IUPAC Name1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1CC1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-15-13(16-10-12-6-7-12)17-11-14(2,3)8-9-20(4,18)19;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyVYOBSEWDSLDGJK-UHFFFAOYSA-N
XLogP2.03
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
CID 111634716
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
CID 111635222
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide (CID 111634861) is 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is VYOBSEWDSLDGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.HI/c1-5-15-13(16-10-12-6-7-12)17-11-14(2,3)8-9-20(4,18)19;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 431.38 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111634861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).