lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide

C20H20LiN3O5 — CID 142180198

IUPAClithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
SMILESCCC([N-]c1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.[Li+]
InChIInChI=1S/C20H21N3O5.Li/c1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3;/h5-10,12H,4H2,1-3H3,(H3,21,22,24,25,26,27);/q;+1/p-1
InChIKeyDJHDWEZEPPFSJU-UHFFFAOYSA-M
MW389.34 g/mol
LogP0.19
Rot. Bonds7

About lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide

lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide (PubChem CID 142180198) has the molecular formula C20H20LiN3O5 and a molecular weight of 389.34 g/mol. Its IUPAC name is lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide.

Molecular Properties

Compound Namelithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
PubChem CID142180198
Molecular FormulaC20H20LiN3O5
Molecular Weight389.34 g/mol
Exact Mass389.16
IUPAC Namelithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
SMILESCCC([N-]c1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.[Li+]
InChIInChI=1S/C20H21N3O5.Li/c1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3;/h5-10,12H,4H2,1-3H3,(H3,21,22,24,25,26,27);/q;+1/p-1
InChIKeyDJHDWEZEPPFSJU-UHFFFAOYSA-M
XLogP0.19
TPSA113.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(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-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 154540090
3-[[2-cyclohexyl-5-[1-(furan-2-yl)propylamino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772652
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-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide
CID 142180139
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

Frequently Asked Questions

What is the IUPAC name of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide?
The IUPAC name of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide (CID 142180198) is lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide.
What is the SMILES notation for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide?
The canonical SMILES for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide is CCC([N-]c1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.[Li+].
What is the InChIKey of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide?
The InChIKey is DJHDWEZEPPFSJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N3O5.Li/c1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3;/h5-10,12H,4H2,1-3H3,(H3,21,22,24,25,26,27);/q;+1/p-1.
What are the key properties of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide?
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide has a molecular weight of 389.34 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide is sourced from PubChem (CID 142180198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).