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

C19H32N4O2S — CID 111613024

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N4O2S/c1-3-20-19(21-12-6-16-23-14-4-5-15-23)22-13-11-17-7-9-18(10-8-17)26(2,24)25/h7-10H,3-6,11-16H2,1-2H3,(H2,20,21,22)
InChIKeyUKHDROHYHZZNSC-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.67
Rot. Bonds9

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

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111613024) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111613024
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N4O2S/c1-3-20-19(21-12-6-16-23-14-4-5-15-23)22-13-11-17-7-9-18(10-8-17)26(2,24)25/h7-10H,3-6,11-16H2,1-2H3,(H2,20,21,22)
InChIKeyUKHDROHYHZZNSC-UHFFFAOYSA-N
XLogP1.67
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.67
H-Bond Donors ≤ 52
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-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613900
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
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-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540
2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111324353
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613915
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614940
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine (CID 111613024) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CCCN1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is UKHDROHYHZZNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-3-20-19(21-12-6-16-23-14-4-5-15-23)22-13-11-17-7-9-18(10-8-17)26(2,24)25/h7-10H,3-6,11-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 380.56 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111613024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).