1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide

C18H32IN5O4S — CID 111309975

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCS(N)(=O)=O.I
InChIInChI=1S/C18H31N5O4S.HI/c1-3-20-18(21-8-13-28(19,24)25)22-14-17(23-9-11-27-12-10-23)15-4-6-16(26-2)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H2,19,24,25)(H2,20,21,22);1H
InChIKeyQDADPYSGJUESIR-UHFFFAOYSA-N
MW541.46 g/mol
LogP0.53
Rot. Bonds9

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide (PubChem CID 111309975) has the molecular formula C18H32IN5O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
PubChem CID111309975
Molecular FormulaC18H32IN5O4S
Molecular Weight541.46 g/mol
Exact Mass541.12
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCS(N)(=O)=O.I
InChIInChI=1S/C18H31N5O4S.HI/c1-3-20-18(21-8-13-28(19,24)25)22-14-17(23-9-11-27-12-10-23)15-4-6-16(26-2)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H2,19,24,25)(H2,20,21,22);1H
InChIKeyQDADPYSGJUESIR-UHFFFAOYSA-N
XLogP0.53
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309472
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111604770
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778609
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111309851
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111604771
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111309974
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964782
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide (CID 111309975) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCS(N)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The InChIKey is QDADPYSGJUESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4S.HI/c1-3-20-18(21-8-13-28(19,24)25)22-14-17(23-9-11-27-12-10-23)15-4-6-16(26-2)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H2,19,24,25)(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide has a molecular weight of 541.46 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111309975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).