1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C21H30N4O2S — CID 111659963

IUPAC1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H30N4O2S/c1-4-23-21(25-15-17(3)19-7-5-6-16(2)14-19)24-13-12-18-8-10-20(11-9-18)28(22,26)27/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyIGKOOXQTOIJYDE-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111659963) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111659963
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H30N4O2S/c1-4-23-21(25-15-17(3)19-7-5-6-16(2)14-19)24-13-12-18-8-10-20(11-9-18)28(22,26)27/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyIGKOOXQTOIJYDE-UHFFFAOYSA-N
XLogP2.54
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111683358
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109475566
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981497
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111641700
1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 116514314

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111659963) is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CC(C)c1cccc(C)c1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is IGKOOXQTOIJYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-23-21(25-15-17(3)19-7-5-6-16(2)14-19)24-13-12-18-8-10-20(11-9-18)28(22,26)27/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111659963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).