2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride

C24H27Cl2FN4O4 — CID 156508182

IUPAC2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)COC(Oc1ccccc1)c1ccc(C(OC/C(N)=N/[H])Oc2ccccc2)c(F)c1
InChIInChI=1S/C24H25FN4O4.2ClH/c25-20-13-16(23(30-14-21(26)27)32-17-7-3-1-4-8-17)11-12-19(20)24(31-15-22(28)29)33-18-9-5-2-6-10-18;;/h1-13,23-24H,14-15H2,(H3,26,27)(H3,28,29);2*1H
InChIKeyYZMKZBWDUUVGFV-UHFFFAOYSA-N
MW525.41 g/mol
LogP4.73
Rot. Bonds12

About 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride

2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride (PubChem CID 156508182) has the molecular formula C24H27Cl2FN4O4 and a molecular weight of 525.41 g/mol. Its IUPAC name is 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride.

Molecular Properties

Compound Name2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride
PubChem CID156508182
Molecular FormulaC24H27Cl2FN4O4
Molecular Weight525.41 g/mol
Exact Mass524.14
IUPAC Name2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)COC(Oc1ccccc1)c1ccc(C(OC/C(N)=N/[H])Oc2ccccc2)c(F)c1
InChIInChI=1S/C24H25FN4O4.2ClH/c25-20-13-16(23(30-14-21(26)27)32-17-7-3-1-4-8-17)11-12-19(20)24(31-15-22(28)29)33-18-9-5-2-6-10-18;;/h1-13,23-24H,14-15H2,(H3,26,27)(H3,28,29);2*1H
InChIKeyYZMKZBWDUUVGFV-UHFFFAOYSA-N
XLogP4.73
TPSA136.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-2-imino-1-phenoxyethyl)phenyl]-2-phenoxyethanimidamide;dihydrochloride
CID 175108537
2-(2-phenoxyethoxy)ethanimidamide
CID 24689502
2-(4-phenoxyphenoxy)ethanimidamide
CID 24695247
3-phenoxybutanimidamide
CID 114995804
2-[3-(2-amino-2-imino-1-phenoxyethyl)phenyl]-2-phenoxyethanimidamide
CID 175114234
bis(2-[2-(2-fluorophenyl)ethoxy]ethanimidamide);dihydrochloride
CID 67100780
3-hydroxy-4-phenoxybutanimidamide
CID 83814373
3-fluoro-4-(phenoxymethyl)benzenecarboximidamide;dihydrochloride
CID 175793778
2-(3-bromo-4-fluorophenoxy)ethanimidamide
CID 83234459
2-(3-chloro-4-fluorophenoxy)ethanimidamide
CID 63878137
3-phenylbutanimidamide;hydrochloride
CID 69158161
3-(2-fluorophenoxy)pentanimidamide
CID 43368257

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride?
The IUPAC name of 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride (CID 156508182) is 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride.
What is the SMILES notation for 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride?
The canonical SMILES for 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)COC(Oc1ccccc1)c1ccc(C(OC/C(N)=N/[H])Oc2ccccc2)c(F)c1.
What is the InChIKey of 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride?
The InChIKey is YZMKZBWDUUVGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4.2ClH/c25-20-13-16(23(30-14-21(26)27)32-17-7-3-1-4-8-17)11-12-19(20)24(31-15-22(28)29)33-18-9-5-2-6-10-18;;/h1-13,23-24H,14-15H2,(H3,26,27)(H3,28,29);2*1H.
What are the key properties of 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride?
2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride has a molecular weight of 525.41 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-2-iminoethoxy)-phenoxymethyl]-3-fluorophenyl]-phenoxymethoxy]ethanimidamide;dihydrochloride is sourced from PubChem (CID 156508182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).