1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C21H36N4O2S — CID 111321130

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C21H36N4O2S/c1-21(2,25-14-8-5-9-15-25)18-24-20(22-3)23-13-10-16-28(26,27)17-19-11-6-4-7-12-19/h4,6-7,11-12H,5,8-10,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyPTXIPAFETYFQCJ-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.42
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111321130) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111321130
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C21H36N4O2S/c1-21(2,25-14-8-5-9-15-25)18-24-20(22-3)23-13-10-16-28(26,27)17-19-11-6-4-7-12-19/h4,6-7,11-12H,5,8-10,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyPTXIPAFETYFQCJ-UHFFFAOYSA-N
XLogP2.42
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine 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-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765598
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111320737
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321117

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111321130) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is PTXIPAFETYFQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-21(2,25-14-8-5-9-15-25)18-24-20(22-3)23-13-10-16-28(26,27)17-19-11-6-4-7-12-19/h4,6-7,11-12H,5,8-10,13-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 408.61 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).