1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine

C17H24N4O2S — CID 86781119

IUPAC1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCn1cccc1
InChIInChI=1S/C17H24N4O2S/c1-3-18-17(19-10-13-21-11-4-5-12-21)20-14-15-6-8-16(9-7-15)24(2,22)23/h4-9,11-12H,3,10,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyOJTWFJCSAVPTHC-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.65
Rot. Bonds7

About 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine (PubChem CID 86781119) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
PubChem CID86781119
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCn1cccc1
InChIInChI=1S/C17H24N4O2S/c1-3-18-17(19-10-13-21-11-4-5-12-21)20-14-15-6-8-16(9-7-15)24(2,22)23/h4-9,11-12H,3,10,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyOJTWFJCSAVPTHC-UHFFFAOYSA-N
XLogP1.65
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.65
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-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941922
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111613157
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111954905
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111605264
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine (CID 86781119) is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCn1cccc1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine?
The InChIKey is OJTWFJCSAVPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-18-17(19-10-13-21-11-4-5-12-21)20-14-15-6-8-16(9-7-15)24(2,22)23/h4-9,11-12H,3,10,13-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine?
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine has a molecular weight of 348.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine is sourced from PubChem (CID 86781119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).