3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide

C18H17N3O6 — CID 58917006

IUPAC3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCCOc1c(Nc2cccc(C(=O)N(C)c3cc(C)on3)c2O)c(=O)c1=O
InChIInChI=1S/C18H17N3O6/c1-4-26-17-13(15(23)16(17)24)19-11-7-5-6-10(14(11)22)18(25)21(3)12-8-9(2)27-20-12/h5-8,19,22H,4H2,1-3H3
InChIKeyOWEUUCSAHFNVII-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.70
Rot. Bonds6

About 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide

3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 58917006) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
PubChem CID58917006
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCCOc1c(Nc2cccc(C(=O)N(C)c3cc(C)on3)c2O)c(=O)c1=O
InChIInChI=1S/C18H17N3O6/c1-4-26-17-13(15(23)16(17)24)19-11-7-5-6-10(14(11)22)18(25)21(3)12-8-9(2)27-20-12/h5-8,19,22H,4H2,1-3H3
InChIKeyOWEUUCSAHFNVII-UHFFFAOYSA-N
XLogP1.70
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578
N,N-diethyl-3-hydroxy-4-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]thiophene-2-sulfonamide;2-hydroxy-N-methyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide;2-hydroxy-N-methyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-pyridin-2-ylbenzamide;2-hydroxy-N-methyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide;2-hydroxy-N-methyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-pyridin-2-ylbenzamide
CID 160918963
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
CID 160573719
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 158235330
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 158075928

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 58917006) is 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide is CCOc1c(Nc2cccc(C(=O)N(C)c3cc(C)on3)c2O)c(=O)c1=O.
What is the InChIKey of 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The InChIKey is OWEUUCSAHFNVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-4-26-17-13(15(23)16(17)24)19-11-7-5-6-10(14(11)22)18(25)21(3)12-8-9(2)27-20-12/h5-8,19,22H,4H2,1-3H3.
What are the key properties of 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 371.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 58917006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).