1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

C20H27FIN3O3 — CID 111989142

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(24-13-15-7-5-10-18(26-3)19(15)25)23-12-14(2)27-17-9-6-8-16(21)11-17;/h5-11,14,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyJFBPYDUBLSRVNT-UHFFFAOYSA-N
MW503.36 g/mol
LogP3.68
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111989142) has the molecular formula C20H27FIN3O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111989142
Molecular FormulaC20H27FIN3O3
Molecular Weight503.36 g/mol
Exact Mass503.11
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(24-13-15-7-5-10-18(26-3)19(15)25)23-12-14(2)27-17-9-6-8-16(21)11-17;/h5-11,14,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyJFBPYDUBLSRVNT-UHFFFAOYSA-N
XLogP3.68
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine
CID 111989161
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111989142) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JFBPYDUBLSRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3.HI/c1-4-22-20(24-13-15-7-5-10-18(26-3)19(15)25)23-12-14(2)27-17-9-6-8-16(21)11-17;/h5-11,14,25H,4,12-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111989142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).