3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H23N3O4 — CID 142810283

IUPAC3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(NC(c3ccccc3)c3ccco3)CC2=O)c1O
InChIInChI=1S/C24H23N3O4/c1-27(2)24(30)16-10-6-11-17(23(16)29)25-22-18(14-19(22)28)26-21(20-12-7-13-31-20)15-8-4-3-5-9-15/h3-13,21,25-26,29H,14H2,1-2H3
InChIKeyXHGXSVIMBGTMCB-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.66
Rot. Bonds7

About 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810283) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142810283
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(NC(c3ccccc3)c3ccco3)CC2=O)c1O
InChIInChI=1S/C24H23N3O4/c1-27(2)24(30)16-10-6-11-17(23(16)29)25-22-18(14-19(22)28)26-21(20-12-7-13-31-20)15-8-4-3-5-9-15/h3-13,21,25-26,29H,14H2,1-2H3
InChIKeyXHGXSVIMBGTMCB-UHFFFAOYSA-N
XLogP3.66
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856790
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
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-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810120
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142810474
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810283) is 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(NC(c3ccccc3)c3ccco3)CC2=O)c1O.
What is the InChIKey of 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is XHGXSVIMBGTMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-27(2)24(30)16-10-6-11-17(23(16)29)25-22-18(14-19(22)28)26-21(20-12-7-13-31-20)15-8-4-3-5-9-15/h3-13,21,25-26,29H,14H2,1-2H3.
What are the key properties of 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 417.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).