1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine

C22H32N4O4S — CID 111867234

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine
SMILESCOc1ccc(C)cc1CCN/C(=N\CCS(N)(=O)=O)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O4S/c1-16(2)30-20-8-6-19(7-9-20)26-22(25-13-14-31(23,27)28)24-12-11-18-15-17(3)5-10-21(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyUZMUKRRLNXOAHB-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.68
Rot. Bonds10

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine

1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine (PubChem CID 111867234) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine
PubChem CID111867234
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine
SMILESCOc1ccc(C)cc1CCN/C(=N\CCS(N)(=O)=O)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O4S/c1-16(2)30-20-8-6-19(7-9-20)26-22(25-13-14-31(23,27)28)24-12-11-18-15-17(3)5-10-21(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyUZMUKRRLNXOAHB-UHFFFAOYSA-N
XLogP2.68
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.68
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

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862477
2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870371
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388961
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
N-(hydrazinylmethyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115261072
1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111389713
3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 71875751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine (CID 111867234) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine is COc1ccc(C)cc1CCN/C(=N\CCS(N)(=O)=O)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine?
The InChIKey is UZMUKRRLNXOAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-16(2)30-20-8-6-19(7-9-20)26-22(25-13-14-31(23,27)28)24-12-11-18-15-17(3)5-10-21(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine has a molecular weight of 448.59 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111867234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).