1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C18H32IN3O4S — CID 109493932

IUPAC1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C18H31N3O4S.HI/c1-5-19-18(20-11-6-12-26(4,23)24)21-13-17(22)15-7-9-16(10-8-15)25-14(2)3;/h7-10,14,17,22H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyQZSPJVHLCFJZQV-UHFFFAOYSA-N
MW513.44 g/mol
LogP2.12
Rot. Bonds10

About 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 109493932) has the molecular formula C18H32IN3O4S and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID109493932
Molecular FormulaC18H32IN3O4S
Molecular Weight513.44 g/mol
Exact Mass513.12
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C18H31N3O4S.HI/c1-5-19-18(20-11-6-12-26(4,23)24)21-13-17(22)15-7-9-16(10-8-15)25-14(2)3;/h7-10,14,17,22H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyQZSPJVHLCFJZQV-UHFFFAOYSA-N
XLogP2.12
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
methyl 6-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 109493588
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493782
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 109494430
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109494320
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109493408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 109493932) is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is QZSPJVHLCFJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S.HI/c1-5-19-18(20-11-6-12-26(4,23)24)21-13-17(22)15-7-9-16(10-8-15)25-14(2)3;/h7-10,14,17,22H,5-6,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 513.44 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109493932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).