1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

C21H37N5O2S — CID 110987534

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H37N5O2S/c1-4-22-21(23-14-9-15-26(5-2)29(3,27)28)24-20-12-16-25(17-13-20)18-19-10-7-6-8-11-19/h6-8,10-11,20H,4-5,9,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyJDINBIZTQBWWKD-UHFFFAOYSA-N
MW423.63 g/mol
LogP1.88
Rot. Bonds10

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 110987534) has the molecular formula C21H37N5O2S and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID110987534
Molecular FormulaC21H37N5O2S
Molecular Weight423.63 g/mol
Exact Mass423.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H37N5O2S/c1-4-22-21(23-14-9-15-26(5-2)29(3,27)28)24-20-12-16-25(17-13-20)18-19-10-7-6-8-11-19/h6-8,10-11,20H,4-5,9,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyJDINBIZTQBWWKD-UHFFFAOYSA-N
XLogP1.88
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 51.88
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111548912
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 110986864
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110986811
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
CID 111990432
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110985756
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 110987534) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is JDINBIZTQBWWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S/c1-4-22-21(23-14-9-15-26(5-2)29(3,27)28)24-20-12-16-25(17-13-20)18-19-10-7-6-8-11-19/h6-8,10-11,20H,4-5,9,12-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 423.63 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 110987534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).