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

C21H37N3O3S — CID 111714722

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H37N3O3S/c1-4-22-21(24-16-20(11-13-25)15-18(2)3)23-12-8-14-28(26,27)17-19-9-6-5-7-10-19/h5-7,9-10,18,20,25H,4,8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyQQFDYZDWIWJWBO-UHFFFAOYSA-N
MW411.61 g/mol
LogP2.59
Rot. Bonds13

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

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111714722) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111714722
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H37N3O3S/c1-4-22-21(24-16-20(11-13-25)15-18(2)3)23-12-8-14-28(26,27)17-19-9-6-5-7-10-19/h5-7,9-10,18,20,25H,4,8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyQQFDYZDWIWJWBO-UHFFFAOYSA-N
XLogP2.59
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 52.59
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

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408980
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111714455

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111714722) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is QQFDYZDWIWJWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-4-22-21(24-16-20(11-13-25)15-18(2)3)23-12-8-14-28(26,27)17-19-9-6-5-7-10-19/h5-7,9-10,18,20,25H,4,8,11-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 411.61 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111714722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).