1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C22H38N4O2 — CID 109491576

IUPAC1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCN(CC)C1
InChIInChI=1S/C22H38N4O2/c1-5-23-22(24-14-18-9-8-12-26(6-2)16-18)25-15-21(27)19-10-7-11-20(13-19)28-17(3)4/h7,10-11,13,17-18,21,27H,5-6,8-9,12,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyWJLIRERSDQEOHD-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.79
Rot. Bonds9

About 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491576) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109491576
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCN(CC)C1
InChIInChI=1S/C22H38N4O2/c1-5-23-22(24-14-18-9-8-12-26(6-2)16-18)25-15-21(27)19-10-7-11-20(13-19)28-17(3)4/h7,10-11,13,17-18,21,27H,5-6,8-9,12,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyWJLIRERSDQEOHD-UHFFFAOYSA-N
XLogP2.79
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.79
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-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 109491833
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493864
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491663
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679749
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491362
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492066
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491196
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109492111

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491576) is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCN(CC)C1.
What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is WJLIRERSDQEOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-5-23-22(24-14-18-9-8-12-26(6-2)16-18)25-15-21(27)19-10-7-11-20(13-19)28-17(3)4/h7,10-11,13,17-18,21,27H,5-6,8-9,12,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).