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

C21H19BrN2O2 — CID 2849634

IUPAC2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(Br)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19BrN2O2/c22-14-7-6-8-15(13-14)23-18-19(24-11-4-1-5-12-24)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,23H,1,4-5,11-12H2
InChIKeyNGSWPHJNQRQXNI-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.64
Rot. Bonds3

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

2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 2849634) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID2849634
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(Br)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19BrN2O2/c22-14-7-6-8-15(13-14)23-18-19(24-11-4-1-5-12-24)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,23H,1,4-5,11-12H2
InChIKeyNGSWPHJNQRQXNI-UHFFFAOYSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.64
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

2-Phenylamino-1,4-naphthoquinone
CID 81124
GNF-Pf-4576
CID 2833933
2-((4-Fluorophenyl)amino)-3-(piperidin-1-yl)naphthalene-1,4-dione
CID 2893391
2-Anilino-3-piperidin-1-ylnaphthalene-1,4-dione
CID 3147878
N1-(4-bromophenyl)-N2,N2-dipentylphthalamide
CID 2836828
2-(Piperidin-1-yl)-3-{[3-(trifluoromethyl)phenyl]amino}naphthalene-1,4-dione
CID 3887932
2-((4-Chlorophenyl)amino)-3-(piperidin-1-yl)naphthalene-1,4-dione
CID 2847809
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]phenyl]acetamide
CID 2854742
2-[(4-Iodophenyl)amino]-3-(piperidin-1-YL)-1,4-dihydronaphthalene-1,4-dione
CID 3602958
N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide
CID 4688385
2,3-Dianilinonaphthalene-1,4-dione
CID 21709698
N-(3-Bromo-phenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-benzamide
CID 1106355

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 2849634) is 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Nc2cccc(Br)c2)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is NGSWPHJNQRQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c22-14-7-6-8-15(13-14)23-18-19(24-11-4-1-5-12-24)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,23H,1,4-5,11-12H2.
What are the key properties of 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 411.30 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 2849634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).