1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

C22H29FN4O2 — CID 111993913

IUPAC1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN4O2/c1-3-24-22(25-15-16-7-8-21(29-2)20(28)13-16)26-18-9-11-27(12-10-18)19-6-4-5-17(23)14-19/h4-8,13-14,18,28H,3,9-12,15H2,1-2H3,(H2,24,25,26)
InChIKeyKEKZYTTYQKZRLC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.26
Rot. Bonds6

About 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 111993913) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
PubChem CID111993913
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN4O2/c1-3-24-22(25-15-16-7-8-21(29-2)20(28)13-16)26-18-9-11-27(12-10-18)19-6-4-5-17(23)14-19/h4-8,13-14,18,28H,3,9-12,15H2,1-2H3,(H2,24,25,26)
InChIKeyKEKZYTTYQKZRLC-UHFFFAOYSA-N
XLogP3.26
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.26
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-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111996058
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111992616
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992784
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 109388113
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 109388112
N-[2-[[ethylamino-[[1-(3-fluorophenyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111994220
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (CID 111993913) is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The InChIKey is KEKZYTTYQKZRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-3-24-22(25-15-16-7-8-21(29-2)20(28)13-16)26-18-9-11-27(12-10-18)19-6-4-5-17(23)14-19/h4-8,13-14,18,28H,3,9-12,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 400.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111993913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).