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

C20H35IN4O2S — CID 111090202

IUPAC1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-4-5-12-21-20(22-15-18-8-6-17(2)7-9-18)23-16-19-10-13-24(14-11-19)27(3,25)26;/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKVFUCIXTHWHDLL-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.12
Rot. Bonds8

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

1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111090202) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111090202
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-4-5-12-21-20(22-15-18-8-6-17(2)7-9-18)23-16-19-10-13-24(14-11-19)27(3,25)26;/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKVFUCIXTHWHDLL-UHFFFAOYSA-N
XLogP3.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875449
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111752565
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111090202) is 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KVFUCIXTHWHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-4-5-12-21-20(22-15-18-8-6-17(2)7-9-18)23-16-19-10-13-24(14-11-19)27(3,25)26;/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111090202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).