3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol

C25H33N3O5 — CID 142810438

IUPAC3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol
SMILESCC.CN1CCC(O)C1.O=Cc1cccc(NC2=C(NCc3ccccc3)C(O)C2=O)c1O
InChIInChI=1S/C18H16N2O4.C5H11NO.C2H6/c21-10-12-7-4-8-13(16(12)22)20-15-14(17(23)18(15)24)19-9-11-5-2-1-3-6-11;1-6-3-2-5(7)4-6;1-2/h1-8,10,17,19-20,22-23H,9H2;5,7H,2-4H2,1H3;1-2H3
InChIKeyUZUZGISAZPJXFV-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.27
Rot. Bonds6

About 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol

3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol (PubChem CID 142810438) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol
PubChem CID142810438
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol
SMILESCC.CN1CCC(O)C1.O=Cc1cccc(NC2=C(NCc3ccccc3)C(O)C2=O)c1O
InChIInChI=1S/C18H16N2O4.C5H11NO.C2H6/c21-10-12-7-4-8-13(16(12)22)20-15-14(17(23)18(15)24)19-9-11-5-2-1-3-6-11;1-6-3-2-5(7)4-6;1-2/h1-8,10,17,19-20,22-23H,9H2;5,7H,2-4H2,1H3;1-2H3
InChIKeyUZUZGISAZPJXFV-UHFFFAOYSA-N
XLogP2.27
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde
CID 142234016
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142810285
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142180399
(1R,6R)-N-benzyl-3-methyl-3,7-diazabicyclo[4.2.0]octane-7-carboxamide
CID 155901269
2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
CID 163938649
3-benzyl-1,4-dimethylpiperidine
CID 68972702
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
ethane;3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180284
4-benzyl-1-methylpiperidine;ethane
CID 142009767
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
CID 21426503
3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
CID 142180811
N-methyl-1-phenylmethanamine;1-methylpyrrolidin-3-amine
CID 91098834

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol?
The IUPAC name of 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol (CID 142810438) is 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol?
The canonical SMILES for 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol is CC.CN1CCC(O)C1.O=Cc1cccc(NC2=C(NCc3ccccc3)C(O)C2=O)c1O.
What is the InChIKey of 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol?
The InChIKey is UZUZGISAZPJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.C5H11NO.C2H6/c21-10-12-7-4-8-13(16(12)22)20-15-14(17(23)18(15)24)19-9-11-5-2-1-3-6-11;1-6-3-2-5(7)4-6;1-2/h1-8,10,17,19-20,22-23H,9H2;5,7H,2-4H2,1H3;1-2H3.
What are the key properties of 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol?
3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol has a molecular weight of 455.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;ethane;1-methylpyrrolidin-3-ol is sourced from PubChem (CID 142810438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).