1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine

C21H37N5O3S — CID 110971543

IUPAC1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCN1CCOCC1
InChIInChI=1S/C21H37N5O3S/c1-5-22-21(23-11-6-12-26-13-15-29-16-14-26)24-17-19-7-9-20(10-8-19)30(27,28)25(4)18(2)3/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyOCDDXGNIMFRFSH-UHFFFAOYSA-N
MW439.63 g/mol
LogP1.49
Rot. Bonds10

About 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine

1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110971543) has the molecular formula C21H37N5O3S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110971543
Molecular FormulaC21H37N5O3S
Molecular Weight439.63 g/mol
Exact Mass439.26
IUPAC Name1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCN1CCOCC1
InChIInChI=1S/C21H37N5O3S/c1-5-22-21(23-11-6-12-26-13-15-29-16-14-26)24-17-19-7-9-20(10-8-19)30(27,28)25(4)18(2)3/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyOCDDXGNIMFRFSH-UHFFFAOYSA-N
XLogP1.49
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 51.49
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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187808
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111246852
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111277891
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402571
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 110971543) is 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is OCDDXGNIMFRFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S/c1-5-22-21(23-11-6-12-26-13-15-29-16-14-26)24-17-19-7-9-20(10-8-19)30(27,28)25(4)18(2)3/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 439.63 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).