1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide

C21H38IN5O2S — CID 111548912

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-14-17-29(27,28)26(5-2)6-3)24-20-12-15-25(16-13-20)18-19-10-8-7-9-11-19;/h7-11,20H,4-6,12-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyMDNVLVYVMSSFAU-UHFFFAOYSA-N
MW551.54 g/mol
LogP2.50
Rot. Bonds10

About 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111548912) has the molecular formula C21H38IN5O2S and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111548912
Molecular FormulaC21H38IN5O2S
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-14-17-29(27,28)26(5-2)6-3)24-20-12-15-25(16-13-20)18-19-10-8-7-9-11-19;/h7-11,20H,4-6,12-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyMDNVLVYVMSSFAU-UHFFFAOYSA-N
XLogP2.50
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
CID 111990432
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110987534
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
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-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine
CID 111989953
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
1-cyclopentyl-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759533
4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 110985335
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111548912) is 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MDNVLVYVMSSFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-14-17-29(27,28)26(5-2)6-3)24-20-12-15-25(16-13-20)18-19-10-8-7-9-11-19;/h7-11,20H,4-6,12-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 551.54 g/mol, XLogP of 2.50, 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)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111548912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).