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

C24H29N5O5 — CID 90732041

IUPAC2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(Cc4c[nH]c(=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/h2-6,13-15,27H,7-12,16,25H2,1H3,(H,26,31)
InChIKeyMEVLDFSACISJKP-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.42
Rot. Bonds9

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

2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate (PubChem CID 90732041) 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-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
PubChem CID90732041
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(Cc4c[nH]c(=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/h2-6,13-15,27H,7-12,16,25H2,1H3,(H,26,31)
InChIKeyMEVLDFSACISJKP-UHFFFAOYSA-N
XLogP2.42
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
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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Related Compounds

2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 67484831
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 22330127
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
CID 150508917
2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate
CID 87417411
3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
CID 54241594
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
CID 22330021
1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746
4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
CID 54436843
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate (CID 90732041) is 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-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-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The canonical SMILES for 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate is COCCOC(=O)c1ccc(Nc2cccc(N3CCN(Cc4c[nH]c(=O)o4)CC3)c2)c(N)c1.
What is the InChIKey of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
The InChIKey is MEVLDFSACISJKP-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/h2-6,13-15,27H,7-12,16,25H2,1H3,(H,26,31).
What are the key properties of 2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate?
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate has a molecular weight of 467.53 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 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-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate is sourced from PubChem (CID 90732041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).