1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

C19H33N3O3S — CID 111714459

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CCO)CC(C)C
InChIInChI=1S/C19H33N3O3S/c1-5-20-19(22-14-17(10-11-23)12-15(2)3)21-13-16-6-8-18(9-7-16)26(4,24)25/h6-9,15,17,23H,5,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyWJPUDGDRNVBOAF-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.19
Rot. Bonds10

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111714459) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111714459
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CCO)CC(C)C
InChIInChI=1S/C19H33N3O3S/c1-5-20-19(22-14-17(10-11-23)12-15(2)3)21-13-16-6-8-18(9-7-16)26(4,24)25/h6-9,15,17,23H,5,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyWJPUDGDRNVBOAF-UHFFFAOYSA-N
XLogP2.19
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
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-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
4-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]benzamide
CID 111714724
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715710
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111714562
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111714488

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111714459) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is WJPUDGDRNVBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-5-20-19(22-14-17(10-11-23)12-15(2)3)21-13-16-6-8-18(9-7-16)26(4,24)25/h6-9,15,17,23H,5,10-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 383.56 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111714459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).