3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C20H35IN4O3S — CID 111942020

IUPAC3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O3S.HI/c1-4-21-20(23-15-13-19(25)24(5-2)6-3)22-14-10-16-28(26,27)17-18-11-8-7-9-12-18;/h7-9,11-12H,4-6,10,13-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyWSXNTKUOZXDONO-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.42
Rot. Bonds12

About 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111942020) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111942020
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H34N4O3S.HI/c1-4-21-20(23-15-13-19(25)24(5-2)6-3)22-14-10-16-28(26,27)17-18-11-8-7-9-12-18;/h7-9,11-12H,4-6,10,13-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyWSXNTKUOZXDONO-UHFFFAOYSA-N
XLogP2.42
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111942020) is 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is WSXNTKUOZXDONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-4-21-20(23-15-13-19(25)24(5-2)6-3)22-14-10-16-28(26,27)17-18-11-8-7-9-12-18;/h7-9,11-12H,4-6,10,13-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111942020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).