2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid

C21H26N4O5 — CID 54183460

IUPAC2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(C)CC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-23-9-11-24(12-10-23)16-5-3-4-15(14-16)22-19-7-6-18(21(26)27)17(8-13-30-2)20(19)25(28)29/h3-7,14,22H,8-13H2,1-2H3,(H,26,27)
InChIKeyPDMGVWBWJKNLNO-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.98
Rot. Bonds8

About 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid

2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid (PubChem CID 54183460) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid
PubChem CID54183460
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(C)CC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-23-9-11-24(12-10-23)16-5-3-4-15(14-16)22-19-7-6-18(21(26)27)17(8-13-30-2)20(19)25(28)29/h3-7,14,22H,8-13H2,1-2H3,(H,26,27)
InChIKeyPDMGVWBWJKNLNO-UHFFFAOYSA-N
XLogP2.98
TPSA108.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid?
The IUPAC name of 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid (CID 54183460) is 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid?
The canonical SMILES for 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid is COCCc1c(C(=O)O)ccc(Nc2cccc(N3CCN(C)CC3)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid?
The InChIKey is PDMGVWBWJKNLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-23-9-11-24(12-10-23)16-5-3-4-15(14-16)22-19-7-6-18(21(26)27)17(8-13-30-2)20(19)25(28)29/h3-7,14,22H,8-13H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid?
2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-[3-(4-methylpiperazin-1-yl)anilino]-3-nitrobenzoic acid is sourced from PubChem (CID 54183460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).