2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C18H31N5O3S — CID 111313842

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H31N5O3S/c1-18(2,23-9-11-26-12-10-23)14-22-17(19-3)21-13-15-5-7-16(8-6-15)27(24,25)20-4/h5-8,20H,9-14H2,1-4H3,(H2,19,21,22)
InChIKeyHXGZQTDKXIGEBZ-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.37
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111313842) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111313842
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H31N5O3S/c1-18(2,23-9-11-26-12-10-23)14-22-17(19-3)21-13-15-5-7-16(8-6-15)27(24,25)20-4/h5-8,20H,9-14H2,1-4H3,(H2,19,21,22)
InChIKeyHXGZQTDKXIGEBZ-UHFFFAOYSA-N
XLogP0.37
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111313174
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111314262
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111315703
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111605247
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313603
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314130
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313553
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111313842) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is HXGZQTDKXIGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-18(2,23-9-11-26-12-10-23)14-22-17(19-3)21-13-15-5-7-16(8-6-15)27(24,25)20-4/h5-8,20H,9-14H2,1-4H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 397.55 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111313842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).