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

C19H21N3O5 — CID 163443091

IUPAC3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O)c1ccco1
InChIInChI=1S/C19H21N3O5/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,17,20-21,23-24H,1-3H3
InChIKeyBAFSXRKYYRMJNN-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.60
Rot. Bonds6

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

3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 163443091) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID163443091
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O)c1ccco1
InChIInChI=1S/C19H21N3O5/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,17,20-21,23-24H,1-3H3
InChIKeyBAFSXRKYYRMJNN-UHFFFAOYSA-N
XLogP1.60
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142180724
3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810283
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
CID 142810369
3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883144
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 163443091) is 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O)c1ccco1.
What is the InChIKey of 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is BAFSXRKYYRMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h4-10,17,20-21,23-24H,1-3H3.
What are the key properties of 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 371.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 163443091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).