2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide

C22H31IN4O2S — CID 111090200

IUPAC2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(S(C)(=O)=O)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(15-13-20)29(2,27)28;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyZLLCXGMODPEDOV-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.84
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111090200) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
PubChem CID111090200
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC Name2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(S(C)(=O)=O)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(15-13-20)29(2,27)28;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyZLLCXGMODPEDOV-UHFFFAOYSA-N
XLogP3.84
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.84
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-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111090202
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide (CID 111090200) is 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCC2CCN(S(C)(=O)=O)CC2)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is ZLLCXGMODPEDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(15-13-20)29(2,27)28;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111090200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).