1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C19H32N4O3S — CID 111180713

IUPAC1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC(C)C
InChIInChI=1S/C19H32N4O3S/c1-4-20-19(21-12-15(2)3)22-13-16-7-9-18(10-8-16)27(24,25)23-14-17-6-5-11-26-17/h7-10,15,17,23H,4-6,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyUOPBLBXBLZHDPJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.86
Rot. Bonds9

About 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111180713) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111180713
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC(C)C
InChIInChI=1S/C19H32N4O3S/c1-4-20-19(21-12-15(2)3)22-13-16-7-9-18(10-8-16)27(24,25)23-14-17-6-5-11-26-17/h7-10,15,17,23H,4-6,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyUOPBLBXBLZHDPJ-UHFFFAOYSA-N
XLogP1.86
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.86
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'}

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Related Compounds

1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849151
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
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
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
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072754
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-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111139155
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 111180713) is 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC(C)C.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is UOPBLBXBLZHDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-4-20-19(21-12-15(2)3)22-13-16-7-9-18(10-8-16)27(24,25)23-14-17-6-5-11-26-17/h7-10,15,17,23H,4-6,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).