1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

C17H30N4O3S — CID 111716942

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C17H30N4O3S/c1-5-24-16(13(2)3)10-11-20-17(19-4)21-12-14-6-8-15(9-7-14)25(18,22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyBFXZZAPZPUMOIS-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.45
Rot. Bonds9

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111716942) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111716942
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C17H30N4O3S/c1-5-24-16(13(2)3)10-11-20-17(19-4)21-12-14-6-8-15(9-7-14)25(18,22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyBFXZZAPZPUMOIS-UHFFFAOYSA-N
XLogP1.45
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111718708
1-(3,3-diphenylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111233611
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 111716942) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is BFXZZAPZPUMOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-5-24-16(13(2)3)10-11-20-17(19-4)21-12-14-6-8-15(9-7-14)25(18,22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 370.52 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111716942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).