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

C21H20N2O2 — CID 630410

IUPAC2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-22(15-9-3-2-4-10-15)18-19(23-13-7-8-14-23)21(25)17-12-6-5-11-16(17)20(18)24/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyVMLPVLAAQLTDBJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.51
Rot. Bonds3

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

2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 630410) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID630410
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-22(15-9-3-2-4-10-15)18-19(23-13-7-8-14-23)21(25)17-12-6-5-11-16(17)20(18)24/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyVMLPVLAAQLTDBJ-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 630410) is 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is CN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is VMLPVLAAQLTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-22(15-9-3-2-4-10-15)18-19(23-13-7-8-14-23)21(25)17-12-6-5-11-16(17)20(18)24/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 332.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 630410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).