2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide

C24H25FN4O4 — CID 156508026

IUPAC2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide
SMILES[H]/N=C(\N)COc1ccccc1OCc1ccc(COc2ccccc2OC/C(N)=N/[H])c(F)c1
InChIInChI=1S/C24H25FN4O4/c25-18-11-16(12-30-19-5-1-3-7-21(19)32-14-23(26)27)9-10-17(18)13-31-20-6-2-4-8-22(20)33-15-24(28)29/h1-11H,12-15H2,(H3,26,27)(H3,28,29)
InChIKeyYQKCRCCHMMNIIE-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.61
Rot. Bonds12

About 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide

2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide (PubChem CID 156508026) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide.

Molecular Properties

Compound Name2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide
PubChem CID156508026
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide
SMILES[H]/N=C(\N)COc1ccccc1OCc1ccc(COc2ccccc2OC/C(N)=N/[H])c(F)c1
InChIInChI=1S/C24H25FN4O4/c25-18-11-16(12-30-19-5-1-3-7-21(19)32-14-23(26)27)9-10-17(18)13-31-20-6-2-4-8-22(20)33-15-24(28)29/h1-11H,12-15H2,(H3,26,27)(H3,28,29)
InChIKeyYQKCRCCHMMNIIE-UHFFFAOYSA-N
XLogP3.61
TPSA136.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[(2,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 62196027
2-(2-propoxyphenoxy)ethanimidamide
CID 24701744
2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849646
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanimidamide
CID 43332381
3-fluoro-4-[(2-hydroxyphenoxy)methyl]phenol
CID 117219510
3-fluoro-4-[(2-fluorophenoxy)methyl]phenol
CID 117219499
3-fluoro-4-(phenoxymethyl)benzenecarboximidamide;dihydrochloride
CID 175793778
2-[(2,3-difluorophenyl)methoxy]benzenecarboximidamide
CID 43658905
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
2-[(3,4-dichlorophenyl)methoxy]-6-fluorobenzenecarboximidamide
CID 43609384
2-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanimidamide
CID 103038181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide?
The IUPAC name of 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide (CID 156508026) is 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide.
What is the SMILES notation for 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide?
The canonical SMILES for 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide is [H]/N=C(\N)COc1ccccc1OCc1ccc(COc2ccccc2OC/C(N)=N/[H])c(F)c1.
What is the InChIKey of 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide?
The InChIKey is YQKCRCCHMMNIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c25-18-11-16(12-30-19-5-1-3-7-21(19)32-14-23(26)27)9-10-17(18)13-31-20-6-2-4-8-22(20)33-15-24(28)29/h1-11H,12-15H2,(H3,26,27)(H3,28,29).
What are the key properties of 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide?
2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide has a molecular weight of 452.49 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide is sourced from PubChem (CID 156508026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).