lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide

C18H22LiN3O4 — CID 142180277

IUPAClithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
SMILESCC(C)[C@H](C)Nc1c([N-]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.[Li+]
InChIInChI=1S/C18H23N3O4.Li/c1-9(2)10(3)19-13-14(17(24)16(13)23)20-12-8-6-7-11(15(12)22)18(25)21(4)5;/h6-10H,1-5H3,(H3,19,20,22,23,24,25);/q;+1/p-1/t10-;/m0./s1
InChIKeyAWZREJLYSHAPQA-PPHPATTJSA-M
MW351.33 g/mol
LogP-0.51
Rot. Bonds6

About lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide

lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide (PubChem CID 142180277) has the molecular formula C18H22LiN3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide.

Molecular Properties

Compound Namelithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
PubChem CID142180277
Molecular FormulaC18H22LiN3O4
Molecular Weight351.33 g/mol
Exact Mass351.18
IUPAC Namelithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
SMILESCC(C)[C@H](C)Nc1c([N-]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.[Li+]
InChIInChI=1S/C18H23N3O4.Li/c1-9(2)10(3)19-13-14(17(24)16(13)23)20-12-8-6-7-11(15(12)22)18(25)21(4)5;/h6-10H,1-5H3,(H3,19,20,22,23,24,25);/q;+1/p-1/t10-;/m0./s1
InChIKeyAWZREJLYSHAPQA-PPHPATTJSA-M
XLogP-0.51
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
CID 142180128
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
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-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856758
N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
CID 10236924
[3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]azanium
CID 142857032
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-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 71190357
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989

Frequently Asked Questions

What is the IUPAC name of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The IUPAC name of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide (CID 142180277) is lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide.
What is the SMILES notation for lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The canonical SMILES for lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide is CC(C)[C@H](C)Nc1c([N-]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.[Li+].
What is the InChIKey of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The InChIKey is AWZREJLYSHAPQA-PPHPATTJSA-M. The full InChI is InChI=1S/C18H23N3O4.Li/c1-9(2)10(3)19-13-14(17(24)16(13)23)20-12-8-6-7-11(15(12)22)18(25)21(4)5;/h6-10H,1-5H3,(H3,19,20,22,23,24,25);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide has a molecular weight of 351.33 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide is sourced from PubChem (CID 142180277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).