2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione

C20H18ClN3O2 — CID 126537946

IUPAC2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(N3CCNCC3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18ClN3O2/c21-17-18(20(26)16-4-2-1-3-15(16)19(17)25)23-13-5-7-14(8-6-13)24-11-9-22-10-12-24/h1-8,22-23H,9-12H2
InChIKeyBPKAVHTVKBATEG-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione

2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione (PubChem CID 126537946) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione
PubChem CID126537946
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(N3CCNCC3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18ClN3O2/c21-17-18(20(26)16-4-2-1-3-15(16)19(17)25)23-13-5-7-14(8-6-13)24-11-9-22-10-12-24/h1-8,22-23H,9-12H2
InChIKeyBPKAVHTVKBATEG-UHFFFAOYSA-N
XLogP3.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione (CID 126537946) is 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccc(N3CCNCC3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione?
The InChIKey is BPKAVHTVKBATEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-17-18(20(26)16-4-2-1-3-15(16)19(17)25)23-13-5-7-14(8-6-13)24-11-9-22-10-12-24/h1-8,22-23H,9-12H2.
What are the key properties of 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione?
2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione has a molecular weight of 367.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 126537946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).