2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C20H34IN3O2S — CID 111635100

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-5-21-18(22-15-19(2,3)13-14-26(4,24)25)23-16-20(11-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyRVWLURFFULNSKQ-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.35
Rot. Bonds9

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111635100) has the molecular formula C20H34IN3O2S and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111635100
Molecular FormulaC20H34IN3O2S
Molecular Weight507.48 g/mol
Exact Mass507.14
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-5-21-18(22-15-19(2,3)13-14-26(4,24)25)23-16-20(11-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyRVWLURFFULNSKQ-UHFFFAOYSA-N
XLogP3.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.35
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-(3-phenylpropyl)guanidine
CID 111634969
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111606558
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
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
1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634861
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111635100) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is RVWLURFFULNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.HI/c1-5-21-18(22-15-19(2,3)13-14-26(4,24)25)23-16-20(11-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 507.48 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111635100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).