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

C21H30N4O2S — CID 111614731

IUPAC2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCNc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(24-16-7-15-23-19-8-5-4-6-9-19)25-17-14-18-10-12-20(13-11-18)28(2,26)27/h4-6,8-13,23H,3,7,14-17H2,1-2H3,(H2,22,24,25)
InChIKeyPTBHSNJWBAYCOD-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.69
Rot. Bonds10

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

2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614731) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614731
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCNc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(24-16-7-15-23-19-8-5-4-6-9-19)25-17-14-18-10-12-20(13-11-18)28(2,26)27/h4-6,8-13,23H,3,7,14-17H2,1-2H3,(H2,22,24,25)
InChIKeyPTBHSNJWBAYCOD-UHFFFAOYSA-N
XLogP2.69
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.69
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

2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614731) is 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCCNc1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is PTBHSNJWBAYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-22-21(24-16-7-15-23-19-8-5-4-6-9-19)25-17-14-18-10-12-20(13-11-18)28(2,26)27/h4-6,8-13,23H,3,7,14-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).