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

C21H28LiN3O4 — CID 142180128

IUPAClithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
SMILESCCCCCC[C@H](C)Nc1c([N-]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.[Li+]
InChIInChI=1S/C21H29N3O4.Li/c1-5-6-7-8-10-13(2)22-16-17(20(27)19(16)26)23-15-12-9-11-14(18(15)25)21(28)24(3)4;/h9,11-13H,5-8,10H2,1-4H3,(H3,22,23,25,26,27,28);/q;+1/p-1/t13-;/m0./s1
InChIKeyLKCGGSIFDWROTN-ZOWNYOTGSA-M
MW393.41 g/mol
LogP0.80
Rot. Bonds10

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

lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide (PubChem CID 142180128) has the molecular formula C21H28LiN3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide.

Molecular Properties

Compound Namelithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
PubChem CID142180128
Molecular FormulaC21H28LiN3O4
Molecular Weight393.41 g/mol
Exact Mass393.22
IUPAC Namelithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
SMILESCCCCCC[C@H](C)Nc1c([N-]c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.[Li+]
InChIInChI=1S/C21H29N3O4.Li/c1-5-6-7-8-10-13(2)22-16-17(20(27)19(16)26)23-15-12-9-11-14(18(15)25)21(28)24(3)4;/h9,11-13H,5-8,10H2,1-4H3,(H3,22,23,25,26,27,28);/q;+1/p-1/t13-;/m0./s1
InChIKeyLKCGGSIFDWROTN-ZOWNYOTGSA-M
XLogP0.80
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
CID 142180277
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
4-chloro-N,N-dimethyl-2-(octan-2-ylamino)benzamide
CID 43737653
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
2,6-dichloro-N-octan-2-ylaniline
CID 65469716
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
3-butyl-2-hydroxy-N,N-dimethylbenzamide
CID 22930623
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 71190335

Frequently Asked Questions

What is the IUPAC name of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The IUPAC name of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide (CID 142180128) is lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide.
What is the SMILES notation for lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The canonical SMILES for lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide is CCCCCC[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)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
The InChIKey is LKCGGSIFDWROTN-ZOWNYOTGSA-M. The full InChI is InChI=1S/C21H29N3O4.Li/c1-5-6-7-8-10-13(2)22-16-17(20(27)19(16)26)23-15-12-9-11-14(18(15)25)21(28)24(3)4;/h9,11-13H,5-8,10H2,1-4H3,(H3,22,23,25,26,27,28);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide?
lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide has a molecular weight of 393.41 g/mol, XLogP of 0.80, 10 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)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide is sourced from PubChem (CID 142180128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).