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

C24H29N3O4 — CID 142810285

IUPAC3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
SMILESCC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CCC(O)C2)c1O
InChIInChI=1S/C22H23N3O4.C2H6/c26-15-9-10-25(13-15)22(29)16-7-4-8-17(21(16)28)24-20-18(11-19(20)27)23-12-14-5-2-1-3-6-14;1-2/h1-8,15,23-24,26,28H,9-13H2;1-2H3
InChIKeyOYUYMYRRVOQWHA-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.01
Rot. Bonds6

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

3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane (PubChem CID 142810285) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane.

Molecular Properties

Compound Name3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
PubChem CID142810285
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
SMILESCC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CCC(O)C2)c1O
InChIInChI=1S/C22H23N3O4.C2H6/c26-15-9-10-25(13-15)22(29)16-7-4-8-17(21(16)28)24-20-18(11-19(20)27)23-12-14-5-2-1-3-6-14;1-2/h1-8,15,23-24,26,28H,9-13H2;1-2H3
InChIKeyOYUYMYRRVOQWHA-UHFFFAOYSA-N
XLogP3.01
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The IUPAC name of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane (CID 142810285) is 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane.
What is the SMILES notation for 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The canonical SMILES for 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane is CC.O=C1CC(NCc2ccccc2)=C1Nc1cccc(C(=O)N2CCC(O)C2)c1O.
What is the InChIKey of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
The InChIKey is OYUYMYRRVOQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C2H6/c26-15-9-10-25(13-15)22(29)16-7-4-8-17(21(16)28)24-20-18(11-19(20)27)23-12-14-5-2-1-3-6-14;1-2/h1-8,15,23-24,26,28H,9-13H2;1-2H3.
What are the key properties of 3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane?
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane has a molecular weight of 423.51 g/mol, XLogP of 3.01, 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-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane is sourced from PubChem (CID 142810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).