3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane

C23H27N3O4 — CID 142180399

IUPAC3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
SMILESCC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CC(O)C2)c1O
InChIInChI=1S/C21H21N3O4.C2H6/c25-14-11-24(12-14)21(28)15-7-4-8-16(20(15)27)23-19-17(9-18(19)26)22-10-13-5-2-1-3-6-13;1-2/h1-8,14,22-23,25,27H,9-12H2;1-2H3
InChIKeyWRWTZKWNKIHALS-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.62
Rot. Bonds6

About 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane

3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane (PubChem CID 142180399) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane.

Molecular Properties

Compound Name3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
PubChem CID142180399
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
SMILESCC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CC(O)C2)c1O
InChIInChI=1S/C21H21N3O4.C2H6/c25-14-11-24(12-14)21(28)15-7-4-8-16(20(15)27)23-19-17(9-18(19)26)22-10-13-5-2-1-3-6-13;1-2/h1-8,14,22-23,25,27H,9-12H2;1-2H3
InChIKeyWRWTZKWNKIHALS-UHFFFAOYSA-N
XLogP2.62
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142810285
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
CID 142180236
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
3-[[1-benzyl-4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142234218
3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol
CID 142810438
3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol
CID 142856723
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The IUPAC name of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane (CID 142180399) is 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane.
What is the SMILES notation for 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The canonical SMILES for 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane is CC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CC(O)C2)c1O.
What is the InChIKey of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The InChIKey is WRWTZKWNKIHALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.C2H6/c25-14-11-24(12-14)21(28)15-7-4-8-16(20(15)27)23-19-17(9-18(19)26)22-10-13-5-2-1-3-6-13;1-2/h1-8,14,22-23,25,27H,9-12H2;1-2H3.
What are the key properties of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane has a molecular weight of 409.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane is sourced from PubChem (CID 142180399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).