1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4O2S — CID 111977993

IUPAC1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-6-15-28(26,27)25-13-11-19(12-14-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h7-10,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySSPCWLMZZOEMMI-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.47
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111977993) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111977993
Molecular FormulaC21H37IN4O2S
Molecular Weight536.52 g/mol
Exact Mass536.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-6-15-28(26,27)25-13-11-19(12-14-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h7-10,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySSPCWLMZZOEMMI-UHFFFAOYSA-N
XLogP3.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.47
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'}

Analyze 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111978291
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 119155160
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
CID 111978310
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760258
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111255804
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978031

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide (CID 111977993) is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide is CCCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is SSPCWLMZZOEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-6-15-28(26,27)25-13-11-19(12-14-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h7-10,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111977993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).