1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

C20H37N5O2S — CID 110997953

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H37N5O2S/c1-7-25(8-2)15-9-10-17(3)23-20(21-4)22-16-18-11-13-19(14-12-18)28(26,27)24(5)6/h11-14,17H,7-10,15-16H2,1-6H3,(H2,21,22,23)
InChIKeyQEYJKYAWNSHBCK-UHFFFAOYSA-N
MW411.62 g/mol
LogP2.11
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (PubChem CID 110997953) has the molecular formula C20H37N5O2S and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
PubChem CID110997953
Molecular FormulaC20H37N5O2S
Molecular Weight411.62 g/mol
Exact Mass411.27
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H37N5O2S/c1-7-25(8-2)15-9-10-17(3)23-20(21-4)22-16-18-11-13-19(14-12-18)28(26,27)24(5)6/h11-14,17H,7-10,15-16H2,1-6H3,(H2,21,22,23)
InChIKeyQEYJKYAWNSHBCK-UHFFFAOYSA-N
XLogP2.11
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 110999317
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (CID 110997953) is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is QEYJKYAWNSHBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2S/c1-7-25(8-2)15-9-10-17(3)23-20(21-4)22-16-18-11-13-19(14-12-18)28(26,27)24(5)6/h11-14,17H,7-10,15-16H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 411.62 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110997953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).