1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C22H38N4O3S — CID 111716270

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H38N4O3S/c1-4-22(5-2,13-16-27)18-25-21(23-6-3)24-17-19-9-11-20(12-10-19)30(28,29)26-14-7-8-15-26/h9-12,27H,4-8,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyYRJQFPWDAMCFRD-UHFFFAOYSA-N
MW438.64 g/mol
LogP2.71
Rot. Bonds11

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111716270) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111716270
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H38N4O3S/c1-4-22(5-2,13-16-27)18-25-21(23-6-3)24-17-19-9-11-20(12-10-19)30(28,29)26-14-7-8-15-26/h9-12,27H,4-8,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyYRJQFPWDAMCFRD-UHFFFAOYSA-N
XLogP2.71
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 52.71
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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111716270) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is YRJQFPWDAMCFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-4-22(5-2,13-16-27)18-25-21(23-6-3)24-17-19-9-11-20(12-10-19)30(28,29)26-14-7-8-15-26/h9-12,27H,4-8,13-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 438.64 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111716270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).