1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine

C21H39N5O3S — CID 111829528

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C21H39N5O3S/c1-7-22-21(23-11-13-26(17(2)3)18(4)5)24-16-19-9-8-10-20(15-19)30(27,28)25-12-14-29-6/h8-10,15,17-18,25H,7,11-14,16H2,1-6H3,(H2,22,23,24)
InChIKeyVGJJVHGPZODHRW-UHFFFAOYSA-N
MW441.64 g/mol
LogP1.79
Rot. Bonds13

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111829528) has the molecular formula C21H39N5O3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111829528
Molecular FormulaC21H39N5O3S
Molecular Weight441.64 g/mol
Exact Mass441.28
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C21H39N5O3S/c1-7-22-21(23-11-13-26(17(2)3)18(4)5)24-16-19-9-8-10-20(15-19)30(27,28)25-12-14-29-6/h8-10,15,17-18,25H,7,11-14,16H2,1-6H3,(H2,22,23,24)
InChIKeyVGJJVHGPZODHRW-UHFFFAOYSA-N
XLogP1.79
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474636
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111247241
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001214
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783252

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (CID 111829528) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is VGJJVHGPZODHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3S/c1-7-22-21(23-11-13-26(17(2)3)18(4)5)24-16-19-9-8-10-20(15-19)30(27,28)25-12-14-29-6/h8-10,15,17-18,25H,7,11-14,16H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 441.64 g/mol, XLogP of 1.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111829528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).