1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine

C18H26N4O3S — CID 111849151

IUPAC1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC
InChIInChI=1S/C18H26N4O3S/c1-3-11-20-18(19-4-2)21-13-15-7-9-17(10-8-15)26(23,24)22-14-16-6-5-12-25-16/h1,7-10,16,22H,4-6,11-14H2,2H3,(H2,19,20,21)
InChIKeyANHRSFQKAKNRDE-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.83
Rot. Bonds8

About 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine

1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine (PubChem CID 111849151) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
PubChem CID111849151
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC
InChIInChI=1S/C18H26N4O3S/c1-3-11-20-18(19-4-2)21-13-15-7-9-17(10-8-15)26(23,24)22-14-16-6-5-12-25-16/h1,7-10,16,22H,4-6,11-14H2,2H3,(H2,19,20,21)
InChIKeyANHRSFQKAKNRDE-UHFFFAOYSA-N
XLogP0.83
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111180713
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
1-butan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110920675
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine (CID 111849151) is 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The InChIKey is ANHRSFQKAKNRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-11-20-18(19-4-2)21-13-15-7-9-17(10-8-15)26(23,24)22-14-16-6-5-12-25-16/h1,7-10,16,22H,4-6,11-14H2,2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine has a molecular weight of 378.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111849151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).