2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C20H27N3O4 — CID 142856943

IUPAC2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC(C)C[C@H](C)Nc1c(N(C)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C20H27N3O4/c1-11(2)10-12(3)21-15-16(19(26)18(15)25)23(6)14-9-7-8-13(17(14)24)20(27)22(4)5/h7-9,11-12,21,24H,10H2,1-6H3/t12-/m0/s1
InChIKeyHKMUPUYAKHAFFH-LBPRGKRZSA-N
MW373.45 g/mol
LogP2.30
Rot. Bonds7

About 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 142856943) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID142856943
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC(C)C[C@H](C)Nc1c(N(C)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C20H27N3O4/c1-11(2)10-12(3)21-15-16(19(26)18(15)25)23(6)14-9-7-8-13(17(14)24)20(27)22(4)5/h7-9,11-12,21,24H,10H2,1-6H3/t12-/m0/s1
InChIKeyHKMUPUYAKHAFFH-LBPRGKRZSA-N
XLogP2.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989
N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 71190335
3-[amino-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856758
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
CID 142180277
lithium [3-(dimethylcarbamoyl)-2-hydroxyphenyl]-[2-[[(2S)-octan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]azanide
CID 142180128
3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142857087
3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810453
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 142856943) is 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is CC(C)C[C@H](C)Nc1c(N(C)c2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is HKMUPUYAKHAFFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-11(2)10-12(3)21-15-16(19(26)18(15)25)23(6)14-9-7-8-13(17(14)24)20(27)22(4)5/h7-9,11-12,21,24H,10H2,1-6H3/t12-/m0/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 373.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 142856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).