2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C17H28IN3O3S — CID 111671461

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-18-16(19-10-11-23-12-13-24(2,21)22)20-14-17(8-9-17)15-6-4-3-5-7-15;/h3-7H,8-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRONHKSQEBIIKU-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.56
Rot. Bonds9

About 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111671461) has the molecular formula C17H28IN3O3S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111671461
Molecular FormulaC17H28IN3O3S
Molecular Weight481.40 g/mol
Exact Mass481.09
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-18-16(19-10-11-23-12-13-24(2,21)22)20-14-17(8-9-17)15-6-4-3-5-7-15;/h3-7H,8-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRONHKSQEBIIKU-UHFFFAOYSA-N
XLogP1.56
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111671418
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111971903
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109470445
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111522115
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111671461) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is IRONHKSQEBIIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.HI/c1-18-16(19-10-11-23-12-13-24(2,21)22)20-14-17(8-9-17)15-6-4-3-5-7-15;/h3-7H,8-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).