1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

C19H34N4O2S — CID 111890915

IUPAC1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C19H34N4O2S/c1-7-16(8-2)13-21-19(20-5)22-14-17-9-11-18(12-10-17)26(24,25)23(6)15(3)4/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22)
InChIKeyYPVLFOVIFORTHI-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.82
Rot. Bonds9

About 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (PubChem CID 111890915) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
PubChem CID111890915
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C19H34N4O2S/c1-7-16(8-2)13-21-19(20-5)22-14-17-9-11-18(12-10-17)26(24,25)23(6)15(3)4/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22)
InChIKeyYPVLFOVIFORTHI-UHFFFAOYSA-N
XLogP2.82
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
CID 111127619
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (CID 111890915) is 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is CCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The InChIKey is YPVLFOVIFORTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-7-16(8-2)13-21-19(20-5)22-14-17-9-11-18(12-10-17)26(24,25)23(6)15(3)4/h9-12,15-16H,7-8,13-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine has a molecular weight of 382.57 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111890915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).