ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate

C26H28FN3O3 — CID 156570065

IUPACethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(N)c(/C=N/C)c(-c2cccc(CN)c2F)c1
InChIInChI=1S/C26H28FN3O3/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22(15-30-2)23(29)12-17)20-9-6-8-19(14-28)26(20)27/h4-12,15H,3,13-14,16,28-29H2,1-2H3/b30-15+
InChIKeyXHULZJJKEZDBGU-FJEPWZHXSA-N
MW449.53 g/mol
LogP4.27
Rot. Bonds9

About ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate

ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate (PubChem CID 156570065) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
PubChem CID156570065
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(N)c(/C=N/C)c(-c2cccc(CN)c2F)c1
InChIInChI=1S/C26H28FN3O3/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22(15-30-2)23(29)12-17)20-9-6-8-19(14-28)26(20)27/h4-12,15H,3,13-14,16,28-29H2,1-2H3/b30-15+
InChIKeyXHULZJJKEZDBGU-FJEPWZHXSA-N
XLogP4.27
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate (CID 156570065) is ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(N)c(/C=N/C)c(-c2cccc(CN)c2F)c1.
What is the InChIKey of ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate?
The InChIKey is XHULZJJKEZDBGU-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22(15-30-2)23(29)12-17)20-9-6-8-19(14-28)26(20)27/h4-12,15H,3,13-14,16,28-29H2,1-2H3/b30-15+.
What are the key properties of ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate?
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate has a molecular weight of 449.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 156570065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).