2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine

C19H25N3O3S — CID 111815160

IUPAC2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O3S/c1-14(2)25-17-8-6-16(7-9-17)22-19(20)21-13-12-15-4-10-18(11-5-15)26(3,23)24/h4-11,14H,12-13H2,1-3H3,(H3,20,21,22)
InChIKeyVTWQVFQAEZWJTL-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111815160) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111815160
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O3S/c1-14(2)25-17-8-6-16(7-9-17)22-19(20)21-13-12-15-4-10-18(11-5-15)26(3,23)24/h4-11,14H,12-13H2,1-3H3,(H3,20,21,22)
InChIKeyVTWQVFQAEZWJTL-UHFFFAOYSA-N
XLogP2.85
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111072240
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111811276
1-(4-propan-2-yloxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51116713
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111815160) is 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is VTWQVFQAEZWJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-14(2)25-17-8-6-16(7-9-17)22-19(20)21-13-12-15-4-10-18(11-5-15)26(3,23)24/h4-11,14H,12-13H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 375.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111815160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).