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

C22H22N2O2 — CID 2833933

IUPAC2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O2/c1-15-9-11-16(12-10-15)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3
InChIKeySRBBCQOOXRLZOZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.18
Rot. Bonds3

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

2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 2833933) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID2833933
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O2/c1-15-9-11-16(12-10-15)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3
InChIKeySRBBCQOOXRLZOZ-UHFFFAOYSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.18
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

4,4'-Bis(diethylamino)benzophenone
CID 66663
2-Phenylamino-1,4-naphthoquinone
CID 81124
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione
CID 781109
Piperazin-4-ylacetophenone
CID 97269
2-Piperidinoanthraquinone
CID 238958
2-Amino-3-[(3,5-dimethylphenyl)amino]naphthoquinone
CID 24761574
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
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
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 2833933) is 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is SRBBCQOOXRLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-9-11-16(12-10-15)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3.
What are the key properties of 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 346.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 2833933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).