2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine

C19H25N3O2 — CID 111599830

IUPAC2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
SMILESCCC(O)(CC)C/N=C(\N)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25N3O2/c1-3-19(23,4-2)14-21-18(20)22-15-9-8-12-17(13-15)24-16-10-6-5-7-11-16/h5-13,23H,3-4,14H2,1-2H3,(H3,20,21,22)
InChIKeyXIHQKULPUQJQPI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.76
Rot. Bonds7

About 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine

2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine (PubChem CID 111599830) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
PubChem CID111599830
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
SMILESCCC(O)(CC)C/N=C(\N)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25N3O2/c1-3-19(23,4-2)14-21-18(20)22-15-9-8-12-17(13-15)24-16-10-6-5-7-11-16/h5-13,23H,3-4,14H2,1-2H3,(H3,20,21,22)
InChIKeyXIHQKULPUQJQPI-UHFFFAOYSA-N
XLogP3.76
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine (CID 111599830) is 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine is CCC(O)(CC)C/N=C(\N)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine?
The InChIKey is XIHQKULPUQJQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-19(23,4-2)14-21-18(20)22-15-9-8-12-17(13-15)24-16-10-6-5-7-11-16/h5-13,23H,3-4,14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine?
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine has a molecular weight of 327.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111599830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).