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

C23H30N4O5 — CID 54241594

IUPAC3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c1N
InChIInChI=1S/C23H30N4O5/c1-31-13-8-18-19(23(29)30)6-7-20(22(18)24)25-16-4-3-5-17(14-16)27-11-9-26(10-12-27)15-21(28)32-2/h3-7,14,25H,8-13,15,24H2,1-2H3,(H,29,30)
InChIKeyQQJUYESGXKCPPW-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.19
Rot. Bonds9

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

3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid (PubChem CID 54241594) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
PubChem CID54241594
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c1N
InChIInChI=1S/C23H30N4O5/c1-31-13-8-18-19(23(29)30)6-7-20(22(18)24)25-16-4-3-5-17(14-16)27-11-9-26(10-12-27)15-21(28)32-2/h3-7,14,25H,8-13,15,24H2,1-2H3,(H,29,30)
InChIKeyQQJUYESGXKCPPW-UHFFFAOYSA-N
XLogP2.19
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
CID 54436843
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid
CID 54183460
4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid
CID 54093377
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 90732041
2-amino-3-[2-(2-methoxyethyl)anilino]benzoic acid
CID 102907729
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
methyl 2-[4-[3-(furan-3-yl)phenyl]piperazin-1-yl]acetate
CID 174422908

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid?
The IUPAC name of 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid (CID 54241594) is 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid.
What is the SMILES notation for 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid?
The canonical SMILES for 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid is COCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(=O)OC)CC3)c2)c1N.
What is the InChIKey of 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid?
The InChIKey is QQJUYESGXKCPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-31-13-8-18-19(23(29)30)6-7-20(22(18)24)25-16-4-3-5-17(14-16)27-11-9-26(10-12-27)15-21(28)32-2/h3-7,14,25H,8-13,15,24H2,1-2H3,(H,29,30).
What are the key properties of 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid?
3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methoxyethyl)-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoic acid is sourced from PubChem (CID 54241594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).