2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid

C29H25N3O3 — CID 16749665

IUPAC2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c33-29(34)25(19-21-9-3-1-4-10-21)35-24-16-14-23(15-17-24)27-28(30-20-22-11-5-2-6-12-22)32-18-8-7-13-26(32)31-27/h1-18,25,30H,19-20H2,(H,33,34)
InChIKeyITMBLFXYMKUBQA-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.69
Rot. Bonds9

About 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid

2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid (PubChem CID 16749665) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid
PubChem CID16749665
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c33-29(34)25(19-21-9-3-1-4-10-21)35-24-16-14-23(15-17-24)27-28(30-20-22-11-5-2-6-12-22)32-18-8-7-13-26(32)31-27/h1-18,25,30H,19-20H2,(H,33,34)
InChIKeyITMBLFXYMKUBQA-UHFFFAOYSA-N
XLogP5.69
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid (CID 16749665) is 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Oc1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is ITMBLFXYMKUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c33-29(34)25(19-21-9-3-1-4-10-21)35-24-16-14-23(15-17-24)27-28(30-20-22-11-5-2-6-12-22)32-18-8-7-13-26(32)31-27/h1-18,25,30H,19-20H2,(H,33,34).
What are the key properties of 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid?
2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 463.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 16749665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).