1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C23H35IN4O2S — CID 111612996

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-24-23(25-15-14-20-10-12-22(13-11-20)30(4,28)29)26-16-17-27(6-2)21-9-7-8-19(3)18-21;/h7-13,18H,5-6,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyRNNXPEXSCUQTLC-UHFFFAOYSA-N
MW558.53 g/mol
LogP3.64
Rot. Bonds10

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111612996) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111612996
Molecular FormulaC23H35IN4O2S
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-24-23(25-15-14-20-10-12-22(13-11-20)30(4,28)29)26-16-17-27(6-2)21-9-7-8-19(3)18-21;/h7-13,18H,5-6,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyRNNXPEXSCUQTLC-UHFFFAOYSA-N
XLogP3.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 53.64
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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111330436
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111330954
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111330421
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
CID 111330410
N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111614525
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111330718
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111612996) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RNNXPEXSCUQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-5-24-23(25-15-14-20-10-12-22(13-11-20)30(4,28)29)26-16-17-27(6-2)21-9-7-8-19(3)18-21;/h7-13,18H,5-6,14-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111612996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).