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

C21H36N4O2 — CID 109493467

IUPAC1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCN1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(23-12-15-25-13-6-5-7-14-25)24-16-20(26)18-8-10-19(11-9-18)27-17(2)3/h8-11,17,20,26H,4-7,12-16H2,1-3H3,(H2,22,23,24)
InChIKeyPNJMMGQQXKGZFD-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.55
Rot. Bonds9

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

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 109493467) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID109493467
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCN1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(23-12-15-25-13-6-5-7-14-25)24-16-20(26)18-8-10-19(11-9-18)27-17(2)3/h8-11,17,20,26H,4-7,12-16H2,1-3H3,(H2,22,23,24)
InChIKeyPNJMMGQQXKGZFD-UHFFFAOYSA-N
XLogP2.55
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.55
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-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416067
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-pentylguanidine
CID 109493575
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109494443
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493864
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493782
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
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-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 109493055

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 109493467) is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is PNJMMGQQXKGZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-22-21(23-12-15-25-13-6-5-7-14-25)24-16-20(26)18-8-10-19(11-9-18)27-17(2)3/h8-11,17,20,26H,4-7,12-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.55, 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-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 109493467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).