1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

C20H28N4O3S — CID 111182474

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28N4O3S/c1-4-21-20(23-15-17-7-9-18(27-3)10-8-17)22-13-14-24-28(25,26)19-11-5-16(2)6-12-19/h5-12,24H,4,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyRWQOWQRSYDRHOW-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.04
Rot. Bonds9

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111182474) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
PubChem CID111182474
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28N4O3S/c1-4-21-20(23-15-17-7-9-18(27-3)10-8-17)22-13-14-24-28(25,26)19-11-5-16(2)6-12-19/h5-12,24H,4,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyRWQOWQRSYDRHOW-UHFFFAOYSA-N
XLogP2.04
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111276481
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111880668
1-ethyl-3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 110939524
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967983
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169635
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523374

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (CID 111182474) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is RWQOWQRSYDRHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-21-20(23-15-17-7-9-18(27-3)10-8-17)22-13-14-24-28(25,26)19-11-5-16(2)6-12-19/h5-12,24H,4,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).