2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine

C17H28N4O3S — CID 111228137

IUPAC2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H28N4O3S/c1-3-8-19-17(18-2)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20)
InChIKeyMXJLZODGHBVMFC-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.92
Rot. Bonds7

About 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine (PubChem CID 111228137) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
PubChem CID111228137
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H28N4O3S/c1-3-8-19-17(18-2)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20)
InChIKeyMXJLZODGHBVMFC-UHFFFAOYSA-N
XLogP0.92
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.92
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

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
2-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]acetamide;hydrochloride
CID 119697573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine (CID 111228137) is 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine is CCCN/C(=N\C)NCc1ccccc1CS(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine?
The InChIKey is MXJLZODGHBVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-3-8-19-17(18-2)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine?
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine has a molecular weight of 368.50 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine is sourced from PubChem (CID 111228137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).