lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide

C25H26LiN3O4 — CID 142180139

IUPAClithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide
SMILESCN(C)C(=O)c1cccc(Nc2c([N-][C@@H]3CCCC[C@H]3c3ccccc3)c(=O)c2=O)c1O.[Li+]
InChIInChI=1S/C25H27N3O4.Li/c1-28(2)25(32)17-12-8-14-19(22(17)29)27-21-20(23(30)24(21)31)26-18-13-7-6-11-16(18)15-9-4-3-5-10-15;/h3-5,8-10,12,14,16,18H,6-7,11,13H2,1-2H3,(H3,26,27,29,30,31,32);/q;+1/p-1/t16-,18+;/m0./s1
InChIKeyUZMUZTSPBZYLTD-KUGOCAJQSA-M
MW439.44 g/mol
LogP1.17
Rot. Bonds6

About lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide

lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide (PubChem CID 142180139) has the molecular formula C25H26LiN3O4 and a molecular weight of 439.44 g/mol. Its IUPAC name is lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide.

Molecular Properties

Compound Namelithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide
PubChem CID142180139
Molecular FormulaC25H26LiN3O4
Molecular Weight439.44 g/mol
Exact Mass439.21
IUPAC Namelithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide
SMILESCN(C)C(=O)c1cccc(Nc2c([N-][C@@H]3CCCC[C@H]3c3ccccc3)c(=O)c2=O)c1O.[Li+]
InChIInChI=1S/C25H27N3O4.Li/c1-28(2)25(32)17-12-8-14-19(22(17)29)27-21-20(23(30)24(21)31)26-18-13-7-6-11-16(18)15-9-4-3-5-10-15;/h3-5,8-10,12,14,16,18H,6-7,11,13H2,1-2H3,(H3,26,27,29,30,31,32);/q;+1/p-1/t16-,18+;/m0./s1
InChIKeyUZMUZTSPBZYLTD-KUGOCAJQSA-M
XLogP1.17
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736720
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
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-(2-thiophen-2-ylpropan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10237645
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998

Frequently Asked Questions

What is the IUPAC name of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide?
The IUPAC name of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide (CID 142180139) is lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide.
What is the SMILES notation for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide?
The canonical SMILES for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide is CN(C)C(=O)c1cccc(Nc2c([N-][C@@H]3CCCC[C@H]3c3ccccc3)c(=O)c2=O)c1O.[Li+].
What is the InChIKey of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide?
The InChIKey is UZMUZTSPBZYLTD-KUGOCAJQSA-M. The full InChI is InChI=1S/C25H27N3O4.Li/c1-28(2)25(32)17-12-8-14-19(22(17)29)27-21-20(23(30)24(21)31)26-18-13-7-6-11-16(18)15-9-4-3-5-10-15;/h3-5,8-10,12,14,16,18H,6-7,11,13H2,1-2H3,(H3,26,27,29,30,31,32);/q;+1/p-1/t16-,18+;/m0./s1.
What are the key properties of lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide?
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide has a molecular weight of 439.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide is sourced from PubChem (CID 142180139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).