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

C22H27N5O6 — CID 54436843

IUPAC4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(N)=O)CC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O6/c1-33-12-7-17-18(22(29)30)5-6-19(21(17)27(31)32)24-15-3-2-4-16(13-15)26-10-8-25(9-11-26)14-20(23)28/h2-6,13,24H,7-12,14H2,1H3,(H2,23,28)(H,29,30)
InChIKeyWLIDJNCWZXFXQM-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.83
Rot. Bonds10

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

4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid (PubChem CID 54436843) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
PubChem CID54436843
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(N)=O)CC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O6/c1-33-12-7-17-18(22(29)30)5-6-19(21(17)27(31)32)24-15-3-2-4-16(13-15)26-10-8-25(9-11-26)14-20(23)28/h2-6,13,24H,7-12,14H2,1H3,(H2,23,28)(H,29,30)
InChIKeyWLIDJNCWZXFXQM-UHFFFAOYSA-N
XLogP1.83
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid?
The IUPAC name of 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid (CID 54436843) is 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid is COCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(CC(N)=O)CC3)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid?
The InChIKey is WLIDJNCWZXFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-33-12-7-17-18(22(29)30)5-6-19(21(17)27(31)32)24-15-3-2-4-16(13-15)26-10-8-25(9-11-26)14-20(23)28/h2-6,13,24H,7-12,14H2,1H3,(H2,23,28)(H,29,30).
What are the key properties of 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid?
4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid has a molecular weight of 457.49 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]-2-(2-methoxyethyl)-3-nitrobenzoic acid is sourced from PubChem (CID 54436843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).