methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C22H24N2O2 — CID 159705780

IUPACmethane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESC.Cc1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O2.CH4/c1-14-8-10-15(11-9-14)22-18-19(23-12-4-5-13-23)21(25)17-7-3-2-6-16(17)20(18)24;/h2-3,6-11,22H,4-5,12-13H2,1H3;1H4
InChIKeyMYENYQJJVADKCA-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.43
Rot. Bonds3

About methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione

methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 159705780) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Namemethane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID159705780
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Namemethane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESC.Cc1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O2.CH4/c1-14-8-10-15(11-9-14)22-18-19(23-12-4-5-13-23)21(25)17-7-3-2-6-16(17)20(18)24;/h2-3,6-11,22H,4-5,12-13H2,1H3;1H4
InChIKeyMYENYQJJVADKCA-UHFFFAOYSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.43
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

Q182 4-Anilino-1,2-naphthoquinone
CID 344131
2-Phenylamino-1,4-naphthoquinone
CID 81124
4,4'-Bis(diethylamino)benzophenone
CID 66663
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
(S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide
CID 2817619
N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
CID 930524
4-(4-Toluidino)-1,2-naphthalenedione
CID 272567
2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione
CID 781109
2-Amino-3-[(3,5-dimethylphenyl)amino]naphthoquinone
CID 24761574
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
GNF-Pf-4576
CID 2833933

Frequently Asked Questions

What is the IUPAC name of methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 159705780) is methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is C.Cc1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is MYENYQJJVADKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.CH4/c1-14-8-10-15(11-9-14)22-18-19(23-12-4-5-13-23)21(25)17-7-3-2-6-16(17)20(18)24;/h2-3,6-11,22H,4-5,12-13H2,1H3;1H4.
What are the key properties of methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 348.45 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 159705780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).