2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate

C23H30N4O5 — CID 22330051

IUPAC2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c(N)c1
InChIInChI=1S/C23H30N4O5/c1-30-12-13-32-23(29)17-6-7-21(20(24)14-17)25-18-4-3-5-19(15-18)27-10-8-26(9-11-27)16-22(28)31-2/h3-7,14-15,25H,8-13,16,24H2,1-2H3
InChIKeyKSJSRCLVFQTDSF-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.11
Rot. Bonds9

About 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate

2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate (PubChem CID 22330051) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
PubChem CID22330051
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
SMILESCOCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c(N)c1
InChIInChI=1S/C23H30N4O5/c1-30-12-13-32-23(29)17-6-7-21(20(24)14-17)25-18-4-3-5-19(15-18)27-10-8-26(9-11-27)16-22(28)31-2/h3-7,14-15,25H,8-13,16,24H2,1-2H3
InChIKeyKSJSRCLVFQTDSF-UHFFFAOYSA-N
XLogP2.11
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.11
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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Related Compounds

2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 90732041
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-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
CID 54241594
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
CID 150508917
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate
CID 87417411
4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
CID 54436843
1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746
methyl 2-[4-[3-(furan-3-yl)phenyl]piperazin-1-yl]acetate
CID 174422908
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate?
The IUPAC name of 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate (CID 22330051) is 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate?
The canonical SMILES for 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate is COCCOC(=O)c1ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c(N)c1.
What is the InChIKey of 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate?
The InChIKey is KSJSRCLVFQTDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-30-12-13-32-23(29)17-6-7-21(20(24)14-17)25-18-4-3-5-19(15-18)27-10-8-26(9-11-27)16-22(28)31-2/h3-7,14-15,25H,8-13,16,24H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate?
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate has a molecular weight of 442.52 g/mol, XLogP of 2.11, 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-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate is sourced from PubChem (CID 22330051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).