1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C18H33N5O2S — CID 111248775

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)13-12-22-18(20-5)21-11-10-16-6-8-17(9-7-16)26(19,24)25/h6-9,14-15H,10-13H2,1-5H3,(H2,19,24,25)(H2,20,21,22)
InChIKeyLIFUOMYKYOXVPS-UHFFFAOYSA-N
MW383.56 g/mol
LogP1.16
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111248775) has the molecular formula C18H33N5O2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111248775
Molecular FormulaC18H33N5O2S
Molecular Weight383.56 g/mol
Exact Mass383.24
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)13-12-22-18(20-5)21-11-10-16-6-8-17(9-7-16)26(19,24)25/h6-9,14-15H,10-13H2,1-5H3,(H2,19,24,25)(H2,20,21,22)
InChIKeyLIFUOMYKYOXVPS-UHFFFAOYSA-N
XLogP1.16
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.16
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

N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111970785
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111330954

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111248775) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is LIFUOMYKYOXVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)13-12-22-18(20-5)21-11-10-16-6-8-17(9-7-16)26(19,24)25/h6-9,14-15H,10-13H2,1-5H3,(H2,19,24,25)(H2,20,21,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 383.56 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111248775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).