2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C24H37IN4O2S — CID 111614832

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-5-25-24(26-17-16-20-12-14-23(15-13-20)31(4,29)30)27-18-21-8-10-22(11-9-21)19-28(6-2)7-3;/h8-15H,5-7,16-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyMHEXSRWOXKVPSP-UHFFFAOYSA-N
MW572.56 g/mol
LogP3.85
Rot. Bonds11

About 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614832) has the molecular formula C24H37IN4O2S and a molecular weight of 572.56 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614832
Molecular FormulaC24H37IN4O2S
Molecular Weight572.56 g/mol
Exact Mass572.17
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-5-25-24(26-17-16-20-12-14-23(15-13-20)31(4,29)30)27-18-21-8-10-22(11-9-21)19-28(6-2)7-3;/h8-15H,5-7,16-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyMHEXSRWOXKVPSP-UHFFFAOYSA-N
XLogP3.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 53.85
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-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941922
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613820
3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111613131
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111613412
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614832) is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is MHEXSRWOXKVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S.HI/c1-5-25-24(26-17-16-20-12-14-23(15-13-20)31(4,29)30)27-18-21-8-10-22(11-9-21)19-28(6-2)7-3;/h8-15H,5-7,16-19H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).