1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine

C21H29N3O2S — CID 111613786

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-22-21(24-16-17(2)19-8-6-5-7-9-19)23-15-14-18-10-12-20(13-11-18)27(3,25)26/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyVUUQVCAZWWIDFX-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.99
Rot. Bonds8

About 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine (PubChem CID 111613786) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
PubChem CID111613786
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-22-21(24-16-17(2)19-8-6-5-7-9-19)23-15-14-18-10-12-20(13-11-18)27(3,25)26/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyVUUQVCAZWWIDFX-UHFFFAOYSA-N
XLogP2.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111659963
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111343083
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614457
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine (CID 111613786) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine is CCN/C(=N\CC(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine?
The InChIKey is VUUQVCAZWWIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-22-21(24-16-17(2)19-8-6-5-7-9-19)23-15-14-18-10-12-20(13-11-18)27(3,25)26/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine has a molecular weight of 387.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111613786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).