2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione

C21H19ClN2O2 — CID 2847809

IUPAC2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19ClN2O2/c22-14-8-10-15(11-9-14)23-18-19(24-12-4-1-5-13-24)21(26)17-7-3-2-6-16(17)20(18)25/h2-3,6-11,23H,1,4-5,12-13H2
InChIKeyZFDAIEDWEGTNPW-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.53
Rot. Bonds3

About 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione

2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 2847809) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID2847809
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19ClN2O2/c22-14-8-10-15(11-9-14)23-18-19(24-12-4-1-5-13-24)21(26)17-7-3-2-6-16(17)20(18)25/h2-3,6-11,23H,1,4-5,12-13H2
InChIKeyZFDAIEDWEGTNPW-UHFFFAOYSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 5339647
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 635448
2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 5380098
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 46500627
methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
CID 4245334
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
CID 57339344
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 2847809) is 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Nc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is ZFDAIEDWEGTNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-14-8-10-15(11-9-14)23-18-19(24-12-4-1-5-13-24)21(26)17-7-3-2-6-16(17)20(18)25/h2-3,6-11,23H,1,4-5,12-13H2.
What are the key properties of 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 366.85 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 2847809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).