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

C22H21Cl2N3O2 — CID 57339344

IUPAC2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29/h3-8,13,25H,2,9-12H2,1H3
InChIKeyRAUSSAVQSBSYPU-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.33
Rot. Bonds4

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

2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione (PubChem CID 57339344) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
PubChem CID57339344
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29/h3-8,13,25H,2,9-12H2,1H3
InChIKeyRAUSSAVQSBSYPU-UHFFFAOYSA-N
XLogP4.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione (CID 57339344) is 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione is CCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione?
The InChIKey is RAUSSAVQSBSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29/h3-8,13,25H,2,9-12H2,1H3.
What are the key properties of 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione?
2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione has a molecular weight of 430.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 57339344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).