1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C22H30IN3O2S — CID 111854741

IUPAC1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C22H29N3O2S.HI/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyMOEIGHTWNUZDTP-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.89
Rot. Bonds7

About 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111854741) has the molecular formula C22H30IN3O2S and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111854741
Molecular FormulaC22H30IN3O2S
Molecular Weight527.47 g/mol
Exact Mass527.11
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C22H29N3O2S.HI/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyMOEIGHTWNUZDTP-UHFFFAOYSA-N
XLogP3.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.89
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

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854742
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856266
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857387
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
2-[[ethylamino-[(1-phenylcyclobutyl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364849
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111999910

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111854741) is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is MOEIGHTWNUZDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.HI/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 527.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111854741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).