3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C21H19N3O4 — CID 59068176

IUPAC3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O)N1CCCC1
InChIInChI=1S/C21H19N3O4/c25-18-14(21(28)24-11-4-5-12-24)9-6-10-15(18)23-17-16(19(26)20(17)27)22-13-7-2-1-3-8-13/h1-3,6-10,22-23,25H,4-5,11-12H2
InChIKeyUOJGOGXENGEXQR-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.71
Rot. Bonds5

About 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 59068176) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID59068176
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O)N1CCCC1
InChIInChI=1S/C21H19N3O4/c25-18-14(21(28)24-11-4-5-12-24)9-6-10-15(18)23-17-16(19(26)20(17)27)22-13-7-2-1-3-8-13/h1-3,6-10,22-23,25H,4-5,11-12H2
InChIKeyUOJGOGXENGEXQR-UHFFFAOYSA-N
XLogP2.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
3-[[(1R)-1-cyclohexa-1,3-dien-1-ylpropyl]amino]-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 163844490
4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
CID 142810409
3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
CID 59068153
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 91302928
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
CID 59068162
(2-hydroxy-3-phenylphenyl)-pyrrolidin-1-ylmethanone
CID 154351103

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 59068176) is 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione is O=C(c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O)N1CCCC1.
What is the InChIKey of 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is UOJGOGXENGEXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-18-14(21(28)24-11-4-5-12-24)9-6-10-15(18)23-17-16(19(26)20(17)27)22-13-7-2-1-3-8-13/h1-3,6-10,22-23,25H,4-5,11-12H2.
What are the key properties of 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 377.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59068176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).