3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

C24H31N3O5 — CID 142856720

IUPAC3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CCC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C22H25N3O5.C2H6/c1-5-12(2)13-9-14(30-11-13)10-23-17-18(21(28)20(17)27)24-16-8-6-7-15(19(16)26)22(29)25(3)4;1-2/h6-9,11-12,23-24,26H,5,10H2,1-4H3;1-2H3
InChIKeyCDPBAYQJDPJKGF-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.18
Rot. Bonds8

About 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (PubChem CID 142856720) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
PubChem CID142856720
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CCC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C22H25N3O5.C2H6/c1-5-12(2)13-9-14(30-11-13)10-23-17-18(21(28)20(17)27)24-16-8-6-7-15(19(16)26)22(29)25(3)4;1-2/h6-9,11-12,23-24,26H,5,10H2,1-4H3;1-2H3
InChIKeyCDPBAYQJDPJKGF-UHFFFAOYSA-N
XLogP4.18
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
CID 142180289
ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
CID 142180236
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810246
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736368
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 154540090

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The IUPAC name of 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (CID 142856720) is 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is CC.CCC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1.
What is the InChIKey of 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The InChIKey is CDPBAYQJDPJKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5.C2H6/c1-5-12(2)13-9-14(30-11-13)10-23-17-18(21(28)20(17)27)24-16-8-6-7-15(19(16)26)22(29)25(3)4;1-2/h6-9,11-12,23-24,26H,5,10H2,1-4H3;1-2H3.
What are the key properties of 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane has a molecular weight of 441.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142856720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).