2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione

C21H22N2O3 — CID 137433196

IUPAC2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione
SMILESCOc1cccc(NC2C(=O)c3ccccc3C(=O)C2N2CCCC2)c1
InChIInChI=1S/C21H22N2O3/c1-26-15-8-6-7-14(13-15)22-18-19(23-11-4-5-12-23)21(25)17-10-3-2-9-16(17)20(18)24/h2-3,6-10,13,18-19,22H,4-5,11-12H2,1H3
InChIKeySHBKNYOVEOSGFX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione

2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione (PubChem CID 137433196) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione
PubChem CID137433196
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione
SMILESCOc1cccc(NC2C(=O)c3ccccc3C(=O)C2N2CCCC2)c1
InChIInChI=1S/C21H22N2O3/c1-26-15-8-6-7-14(13-15)22-18-19(23-11-4-5-12-23)21(25)17-10-3-2-9-16(17)20(18)24/h2-3,6-10,13,18-19,22H,4-5,11-12H2,1H3
InChIKeySHBKNYOVEOSGFX-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-cyclohexylimino-3-(3-methoxyanilino)naphthalene-1,4-dione
CID 7266716
1-(4-bromophenyl)-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515859
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904
2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one
CID 138375628
(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione
CID 7325095
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345
3-methoxy-N-[(1S,2S)-2-methylcyclopentyl]aniline
CID 96923143
1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione
CID 7693997
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
N-(2-methoxyphenyl)-2-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67835831
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione (CID 137433196) is 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione is COc1cccc(NC2C(=O)c3ccccc3C(=O)C2N2CCCC2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione?
The InChIKey is SHBKNYOVEOSGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-15-8-6-7-14(13-15)22-18-19(23-11-4-5-12-23)21(25)17-10-3-2-9-16(17)20(18)24/h2-3,6-10,13,18-19,22H,4-5,11-12H2,1H3.
What are the key properties of 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione?
2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione has a molecular weight of 350.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 137433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).