2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

C18H24N4O2S — CID 111199024

IUPAC2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H24N4O2S/c1-20-18(21-12-6-10-15-7-3-2-4-8-15)22-14-16-9-5-11-17(13-16)25(19,23)24/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyCPNLXZZGJWRICG-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.63
Rot. Bonds7

About 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111199024) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111199024
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H24N4O2S/c1-20-18(21-12-6-10-15-7-3-2-4-8-15)22-14-16-9-5-11-17(13-16)25(19,23)24/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyCPNLXZZGJWRICG-UHFFFAOYSA-N
XLogP1.63
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111208688
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111199024) is 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCCCc1ccccc1)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is CPNLXZZGJWRICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-20-18(21-12-6-10-15-7-3-2-4-8-15)22-14-16-9-5-11-17(13-16)25(19,23)24/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 360.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111199024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).