2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione

C23H25N3O3 — CID 57339364

IUPAC2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCCN1CCN(C2=C(Nc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O3/c1-3-25-12-14-26(15-13-25)21-20(24-16-8-10-17(29-2)11-9-16)22(27)18-6-4-5-7-19(18)23(21)28/h4-11,24H,3,12-15H2,1-2H3
InChIKeyYMLUUPKFIYTVJM-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione

2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione (PubChem CID 57339364) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
PubChem CID57339364
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCCN1CCN(C2=C(Nc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O3/c1-3-25-12-14-26(15-13-25)21-20(24-16-8-10-17(29-2)11-9-16)22(27)18-6-4-5-7-19(18)23(21)28/h4-11,24H,3,12-15H2,1-2H3
InChIKeyYMLUUPKFIYTVJM-UHFFFAOYSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione (CID 57339364) is 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione is CCN1CCN(C2=C(Nc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is YMLUUPKFIYTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-25-12-14-26(15-13-25)21-20(24-16-8-10-17(29-2)11-9-16)22(27)18-6-4-5-7-19(18)23(21)28/h4-11,24H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 391.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 57339364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).