1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C21H30N4O4S — CID 111683358

IUPAC1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H30N4O4S/c1-4-23-21(24-14-13-17-9-11-18(12-10-17)30(22,26)27)25-15-16(2)29-20-8-6-5-7-19(20)28-3/h5-12,16H,4,13-15H2,1-3H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyZSSJEKWDRILHEN-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.91
Rot. Bonds10

About 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111683358) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111683358
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H30N4O4S/c1-4-23-21(24-14-13-17-9-11-18(12-10-17)30(22,26)27)25-15-16(2)29-20-8-6-5-7-19(20)28-3/h5-12,16H,4,13-15H2,1-3H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyZSSJEKWDRILHEN-UHFFFAOYSA-N
XLogP1.91
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.91
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-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111682992
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111682280
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111989529
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111659963
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683154
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111686291
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111683358) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is ZSSJEKWDRILHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-4-23-21(24-14-13-17-9-11-18(12-10-17)30(22,26)27)25-15-16(2)29-20-8-6-5-7-19(20)28-3/h5-12,16H,4,13-15H2,1-3H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 434.56 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111683358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).