1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C22H31IN4S — CID 110987009

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4S.HI/c1-23-22(24-14-17-27-21-10-6-3-7-11-21)25-20-12-15-26(16-13-20)18-19-8-4-2-5-9-19;/h2-11,20H,12-18H2,1H3,(H2,23,24,25);1H
InChIKeyNRPSJKTWAWPGAJ-UHFFFAOYSA-N
MW510.49 g/mol
LogP4.23
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 110987009) has the molecular formula C22H31IN4S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID110987009
Molecular FormulaC22H31IN4S
Molecular Weight510.49 g/mol
Exact Mass510.13
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4S.HI/c1-23-22(24-14-17-27-21-10-6-3-7-11-21)25-20-12-15-26(16-13-20)18-19-8-4-2-5-9-19;/h2-11,20H,12-18H2,1H3,(H2,23,24,25);1H
InChIKeyNRPSJKTWAWPGAJ-UHFFFAOYSA-N
XLogP4.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.23
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'}

Analyze 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)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-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110986629

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 110987009) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is NRPSJKTWAWPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S.HI/c1-23-22(24-14-17-27-21-10-6-3-7-11-21)25-20-12-15-26(16-13-20)18-19-8-4-2-5-9-19;/h2-11,20H,12-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110987009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).