1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide

C18H33IN4O2S — CID 111342626

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-18(20-13-10-14-22(4)25(23,24)6-2)21-15-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyDNAJDKRXRXUFCY-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.63
Rot. Bonds10

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342626) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342626
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C18H32N4O2S.HI/c1-5-19-18(20-13-10-14-22(4)25(23,24)6-2)21-15-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H2,19,20,21);1H
InChIKeyDNAJDKRXRXUFCY-UHFFFAOYSA-N
XLogP2.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.63
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'}

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Related Compounds

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622667
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111343083
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-phenylpropyl)guanidine
CID 111652056
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide (CID 111342626) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is DNAJDKRXRXUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-5-19-18(20-13-10-14-22(4)25(23,24)6-2)21-15-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).