1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

C20H33FN4O2 — CID 111382400

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H33FN4O2/c1-4-22-20(23-10-5-11-25-12-8-17(26)9-13-25)24-15(2)16-6-7-19(27-3)18(21)14-16/h6-7,14-15,17,26H,4-5,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyJIQBIESMEHKNPC-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.30
Rot. Bonds8

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 111382400) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID111382400
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H33FN4O2/c1-4-22-20(23-10-5-11-25-12-8-17(26)9-13-25)24-15(2)16-6-7-19(27-3)18(21)14-16/h6-7,14-15,17,26H,4-5,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyJIQBIESMEHKNPC-UHFFFAOYSA-N
XLogP2.30
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111518649
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111322154
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111382223
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111382518
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111382398

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 111382400) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is JIQBIESMEHKNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-4-22-20(23-10-5-11-25-12-8-17(26)9-13-25)24-15(2)16-6-7-19(27-3)18(21)14-16/h6-7,14-15,17,26H,4-5,8-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 380.51 g/mol, XLogP of 2.30, 8 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-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111382400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).