2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H31IN4O2S — CID 111136326

IUPAC2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-23-22(24-15-14-19-8-4-2-5-9-19)25-18-20-10-12-21(13-11-20)29(27,28)26-16-6-3-7-17-26;/h2,4-5,8-13H,3,6-7,14-18H2,1H3,(H2,23,24,25);1H
InChIKeyYJBSFJGMZPNVLV-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.39
Rot. Bonds7

About 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111136326) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111136326
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-23-22(24-15-14-19-8-4-2-5-9-19)25-18-20-10-12-21(13-11-20)29(27,28)26-16-6-3-7-17-26;/h2,4-5,8-13H,3,6-7,14-18H2,1H3,(H2,23,24,25);1H
InChIKeyYJBSFJGMZPNVLV-UHFFFAOYSA-N
XLogP3.39
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.39
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-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111340906
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111136326) is 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YJBSFJGMZPNVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-23-22(24-15-14-19-8-4-2-5-9-19)25-18-20-10-12-21(13-11-20)29(27,28)26-16-6-3-7-17-26;/h2,4-5,8-13H,3,6-7,14-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111136326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).