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

C25H31N3O5 — CID 142180643

IUPAC3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
SMILESCC.CO.O=C(c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O)N1CCCC1
InChIInChI=1S/C22H21N3O4.C2H6.CH4O/c26-19-15(22(29)25-11-4-5-12-25)9-6-10-16(19)24-18-17(20(27)21(18)28)23-13-14-7-2-1-3-8-14;2*1-2/h1-3,6-10,23-24,26H,4-5,11-13H2;1-2H3;2H,1H3
InChIKeyYDIDFVGHDQTARE-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.21
Rot. Bonds6

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

3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol (PubChem CID 142180643) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol.

Molecular Properties

Compound Name3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
PubChem CID142180643
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
SMILESCC.CO.O=C(c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O)N1CCCC1
InChIInChI=1S/C22H21N3O4.C2H6.CH4O/c26-19-15(22(29)25-11-4-5-12-25)9-6-10-16(19)24-18-17(20(27)21(18)28)23-13-14-7-2-1-3-8-14;2*1-2/h1-3,6-10,23-24,26H,4-5,11-13H2;1-2H3;2H,1H3
InChIKeyYDIDFVGHDQTARE-UHFFFAOYSA-N
XLogP3.21
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol 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

4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
CID 142810409
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142180399
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142810285
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-[[(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
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol?
The IUPAC name of 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol (CID 142180643) is 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol.
What is the SMILES notation for 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol?
The canonical SMILES for 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol is CC.CO.O=C(c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O)N1CCCC1.
What is the InChIKey of 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol?
The InChIKey is YDIDFVGHDQTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.C2H6.CH4O/c26-19-15(22(29)25-11-4-5-12-25)9-6-10-16(19)24-18-17(20(27)21(18)28)23-13-14-7-2-1-3-8-14;2*1-2/h1-3,6-10,23-24,26H,4-5,11-13H2;1-2H3;2H,1H3.
What are the key properties of 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol?
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol has a molecular weight of 453.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol is sourced from PubChem (CID 142180643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).