1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine

C21H27N3O4S — CID 111381105

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4S/c1-22-21(24-12-10-17-8-9-19-20(14-17)28-16-27-19)23-11-5-13-29(25,26)15-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyNWBRJPHDIMMURO-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.13
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine (PubChem CID 111381105) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
PubChem CID111381105
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4S/c1-22-21(24-12-10-17-8-9-19-20(14-17)28-16-27-19)23-11-5-13-29(25,26)15-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyNWBRJPHDIMMURO-UHFFFAOYSA-N
XLogP2.13
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111379907
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine (CID 111381105) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine?
The InChIKey is NWBRJPHDIMMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-22-21(24-12-10-17-8-9-19-20(14-17)28-16-27-19)23-11-5-13-29(25,26)15-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine has a molecular weight of 417.53 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine is sourced from PubChem (CID 111381105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).