3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane

C25H33N3O5 — CID 142180289

IUPAC3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
SMILESCC(C)C.CC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C21H23N3O5.C4H10/c1-11(2)12-8-13(29-10-12)9-22-16-17(20(27)19(16)26)23-15-7-5-6-14(18(15)25)21(28)24(3)4;1-4(2)3/h5-8,10-11,22-23,25H,9H2,1-4H3;4H,1-3H3
InChIKeyVAQUHVXANXSDBJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.42
Rot. Bonds7

About 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane

3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane (PubChem CID 142180289) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
PubChem CID142180289
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
SMILESCC(C)C.CC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C21H23N3O5.C4H10/c1-11(2)12-8-13(29-10-12)9-22-16-17(20(27)19(16)26)23-15-7-5-6-14(18(15)25)21(28)24(3)4;1-4(2)3/h5-8,10-11,22-23,25H,9H2,1-4H3;4H,1-3H3
InChIKeyVAQUHVXANXSDBJ-UHFFFAOYSA-N
XLogP4.42
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.42
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-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720
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
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-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458327
3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883634
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane?
The IUPAC name of 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) is 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane.
What is the SMILES notation for 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane?
The canonical SMILES for 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane is CC(C)C.CC(C)c1coc(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1.
What is the InChIKey of 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane?
The InChIKey is VAQUHVXANXSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5.C4H10/c1-11(2)12-8-13(29-10-12)9-22-16-17(20(27)19(16)26)23-15-7-5-6-14(18(15)25)21(28)24(3)4;1-4(2)3/h5-8,10-11,22-23,25H,9H2,1-4H3;4H,1-3H3.
What are the key properties of 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane?
3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane has a molecular weight of 455.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane is sourced from PubChem (CID 142180289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).