1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C20H35N3O3 — CID 109494279

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCCOCC
InChIInChI=1S/C20H35N3O3/c1-5-21-20(22-13-7-8-14-25-6-2)23-15-19(24)17-9-11-18(12-10-17)26-16(3)4/h9-12,16,19,24H,5-8,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyVMIAHWMRSRBNGY-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.88
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109494279) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109494279
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCCOCC
InChIInChI=1S/C20H35N3O3/c1-5-21-20(22-13-7-8-14-25-6-2)23-15-19(24)17-9-11-18(12-10-17)26-16(3)4/h9-12,16,19,24H,5-8,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyVMIAHWMRSRBNGY-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.88
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-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
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-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109493932
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-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109494279) is 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is VMIAHWMRSRBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-5-21-20(22-13-7-8-14-25-6-2)23-15-19(24)17-9-11-18(12-10-17)26-16(3)4/h9-12,16,19,24H,5-8,13-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 365.52 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109494279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).