2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid

C24H29N3O6 — CID 57105051

IUPAC2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid
SMILESCOc1cc(N2CCN(CCC3CCOc4ccc(N)cc43)CC2)ccc1OC(=O)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-31-22-15-18(3-5-21(22)33-24(30)23(28)29)27-11-9-26(10-12-27)8-6-16-7-13-32-20-4-2-17(25)14-19(16)20/h2-5,14-16H,6-13,25H2,1H3,(H,28,29)
InChIKeyXXJGGSXENWHHRX-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid

2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid (PubChem CID 57105051) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid
PubChem CID57105051
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid
SMILESCOc1cc(N2CCN(CCC3CCOc4ccc(N)cc43)CC2)ccc1OC(=O)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-31-22-15-18(3-5-21(22)33-24(30)23(28)29)27-11-9-26(10-12-27)8-6-16-7-13-32-20-4-2-17(25)14-19(16)20/h2-5,14-16H,6-13,25H2,1H3,(H,28,29)
InChIKeyXXJGGSXENWHHRX-UHFFFAOYSA-N
XLogP2.35
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid (CID 57105051) is 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid is COc1cc(N2CCN(CCC3CCOc4ccc(N)cc43)CC2)ccc1OC(=O)C(=O)O.
What is the InChIKey of 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid?
The InChIKey is XXJGGSXENWHHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-31-22-15-18(3-5-21(22)33-24(30)23(28)29)27-11-9-26(10-12-27)8-6-16-7-13-32-20-4-2-17(25)14-19(16)20/h2-5,14-16H,6-13,25H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid?
2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid has a molecular weight of 455.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(6-amino-3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-2-methoxyphenoxy]-2-oxoacetic acid is sourced from PubChem (CID 57105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).