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

C22H22N2O2 — CID 2847034

IUPAC2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCCN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-2-24(16-10-4-3-5-11-16)20-19(23-14-8-9-15-23)21(25)17-12-6-7-13-18(17)22(20)26/h3-7,10-13H,2,8-9,14-15H2,1H3
InChIKeyVVZAJPWTTXVUSJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.90
Rot. Bonds4

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

2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 2847034) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID2847034
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCCN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-2-24(16-10-4-3-5-11-16)20-19(23-14-8-9-15-23)21(25)17-12-6-7-13-18(17)22(20)26/h3-7,10-13H,2,8-9,14-15H2,1H3
InChIKeyVVZAJPWTTXVUSJ-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.90
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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Related Compounds

2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 630410
N-(3,5-dimethylphenyl)-N-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)acetamide
CID 46500539
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
N-(3,5-dimethylphenyl)-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)acetamide
CID 46500538
N-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)-N-(3-methoxyphenyl)acetamide
CID 2903159
N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide
CID 3456979
N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)-N-(3-methoxyphenyl)acetamide
CID 2903286
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
CID 126538141
2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
CID 23932334
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267
4-N-ethyl-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80756957

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 2847034) is 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is CCN(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is VVZAJPWTTXVUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-24(16-10-4-3-5-11-16)20-19(23-14-8-9-15-23)21(25)17-12-6-7-13-18(17)22(20)26/h3-7,10-13H,2,8-9,14-15H2,1H3.
What are the key properties of 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 346.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 2847034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).