1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C22H32N4O2 — CID 109493831

IUPAC1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccc(C)nc1
InChIInChI=1S/C22H32N4O2/c1-5-23-22(24-13-12-18-7-6-17(4)25-14-18)26-15-21(27)19-8-10-20(11-9-19)28-16(2)3/h6-11,14,16,21,27H,5,12-13,15H2,1-4H3,(H2,23,24,26)
InChIKeyVOHNMNMNKPTXFN-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.01
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 109493831) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID109493831
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccc(C)nc1
InChIInChI=1S/C22H32N4O2/c1-5-23-22(24-13-12-18-7-6-17(4)25-14-18)26-15-21(27)19-8-10-20(11-9-19)28-16(2)3/h6-11,14,16,21,27H,5,12-13,15H2,1-4H3,(H2,23,24,26)
InChIKeyVOHNMNMNKPTXFN-UHFFFAOYSA-N
XLogP3.01
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109494062
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494357
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109493571
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
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-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111840056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 109493831) is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccc(C)nc1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is VOHNMNMNKPTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-5-23-22(24-13-12-18-7-6-17(4)25-14-18)26-15-21(27)19-8-10-20(11-9-19)28-16(2)3/h6-11,14,16,21,27H,5,12-13,15H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109493831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).