1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C23H41IN4O3 — CID 109493782

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C23H40N4O3.HI/c1-6-24-23(25-12-7-13-27-15-18(4)30-19(5)16-27)26-14-22(28)20-8-10-21(11-9-20)29-17(2)3;/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyODWTWDMIFMRZMB-UHFFFAOYSA-N
MW548.51 g/mol
LogP3.18
Rot. Bonds10

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109493782) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID109493782
Molecular FormulaC23H41IN4O3
Molecular Weight548.51 g/mol
Exact Mass548.22
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C23H40N4O3.HI/c1-6-24-23(25-12-7-13-27-15-18(4)30-19(5)16-27)26-14-22(28)20-8-10-21(11-9-20)29-17(2)3;/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyODWTWDMIFMRZMB-UHFFFAOYSA-N
XLogP3.18
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 53.18
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

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 109494925
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491491
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109493932
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
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
methyl 6-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 109493588
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109494062
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109493782) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCN1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ODWTWDMIFMRZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-6-24-23(25-12-7-13-27-15-18(4)30-19(5)16-27)26-14-22(28)20-8-10-21(11-9-20)29-17(2)3;/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).