2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid

C24H24FN3O3 — CID 156570071

IUPAC2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
SMILESC/N=C/c1c(N)cc(COc2ccccc2CC(=O)O)cc1-c1cccc(CN)c1F
InChIInChI=1S/C24H24FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26-27H2,1H3,(H,29,30)/b28-13+
InChIKeyRNXZDXYYFQDLIV-XODNFHPESA-N
MW421.47 g/mol
LogP3.79
Rot. Bonds8

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

2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 156570071) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
PubChem CID156570071
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
SMILESC/N=C/c1c(N)cc(COc2ccccc2CC(=O)O)cc1-c1cccc(CN)c1F
InChIInChI=1S/C24H24FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26-27H2,1H3,(H,29,30)/b28-13+
InChIKeyRNXZDXYYFQDLIV-XODNFHPESA-N
XLogP3.79
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid (CID 156570071) is 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid is C/N=C/c1c(N)cc(COc2ccccc2CC(=O)O)cc1-c1cccc(CN)c1F.
What is the InChIKey of 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is RNXZDXYYFQDLIV-XODNFHPESA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26-27H2,1H3,(H,29,30)/b28-13+.
What are the key properties of 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 156570071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).