2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate

C24H29N5O5 — CID 22330127

IUPAC2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC4C=NC(=O)O4)CC3)c2)c(N)c1
InChIInChI=1S/C24H29N5O5/c1-32-11-12-33-23(30)17-5-6-22(21(25)13-17)27-18-3-2-4-19(14-18)29-9-7-28(8-10-29)16-20-15-26-24(31)34-20/h2-6,13-15,20,27H,7-12,16,25H2,1H3
InChIKeyBGUOJHRNKJLXJJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.53
Rot. Bonds9

About 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate

2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate (PubChem CID 22330127) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
PubChem CID22330127
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC4C=NC(=O)O4)CC3)c2)c(N)c1
InChIInChI=1S/C24H29N5O5/c1-32-11-12-33-23(30)17-5-6-22(21(25)13-17)27-18-3-2-4-19(14-18)29-9-7-28(8-10-29)16-20-15-26-24(31)34-20/h2-6,13-15,20,27H,7-12,16,25H2,1H3
InChIKeyBGUOJHRNKJLXJJ-UHFFFAOYSA-N
XLogP2.53
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate (CID 22330127) is 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The canonical SMILES for 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate is COCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC4C=NC(=O)O4)CC3)c2)c(N)c1.
What is the InChIKey of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The InChIKey is BGUOJHRNKJLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-32-11-12-33-23(30)17-5-6-22(21(25)13-17)27-18-3-2-4-19(14-18)29-9-7-28(8-10-29)16-20-15-26-24(31)34-20/h2-6,13-15,20,27H,7-12,16,25H2,1H3.
What are the key properties of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate has a molecular weight of 467.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate is sourced from PubChem (CID 22330127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).