2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine

C18H30N4O2S — CID 110977797

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCC(C)C
InChIInChI=1S/C18H30N4O2S/c1-4-19-18(20-12-11-14(2)3)21-13-15-5-9-17(10-6-15)25(23,24)22-16-7-8-16/h5-6,9-10,14,16,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyJRWJQVGKCHWMCD-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.23
Rot. Bonds9

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine (PubChem CID 110977797) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
PubChem CID110977797
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCC(C)C
InChIInChI=1S/C18H30N4O2S/c1-4-19-18(20-12-11-14(2)3)21-13-15-5-9-17(10-6-15)25(23,24)22-16-7-8-16/h5-6,9-10,14,16,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyJRWJQVGKCHWMCD-UHFFFAOYSA-N
XLogP2.23
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.23
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

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621643
1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239262
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361559
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192043
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673420
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531242
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014382
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653869

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine (CID 110977797) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCC(C)C.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The InChIKey is JRWJQVGKCHWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-4-19-18(20-12-11-14(2)3)21-13-15-5-9-17(10-6-15)25(23,24)22-16-7-8-16/h5-6,9-10,14,16,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine has a molecular weight of 366.53 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).