2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C17H21N3O4 — CID 71190357

IUPAC2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2c(N[C@H](C)C(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C17H21N3O4/c1-8(2)9(3)19-12-13(16(23)15(12)22)20-11-7-5-6-10(14(11)21)17(24)18-4/h5-9,19-21H,1-4H3,(H,18,24)/t9-/m1/s1
InChIKeyDCANFBMBQCWAEU-SECBINFHSA-N
MW331.37 g/mol
LogP1.55
Rot. Bonds6

About 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 71190357) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID71190357
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2c(N[C@H](C)C(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C17H21N3O4/c1-8(2)9(3)19-12-13(16(23)15(12)22)20-11-7-5-6-10(14(11)21)17(24)18-4/h5-9,19-21H,1-4H3,(H,18,24)/t9-/m1/s1
InChIKeyDCANFBMBQCWAEU-SECBINFHSA-N
XLogP1.55
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.55
H-Bond Donors ≤ 54
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-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
CID 89354793
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-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
CID 87577154
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
CID 59068162
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
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-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
2-hydroxy-1-N-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 153307876
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 71190357) is 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is CNC(=O)c1cccc(Nc2c(N[C@H](C)C(C)C)c(=O)c2=O)c1O.
What is the InChIKey of 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is DCANFBMBQCWAEU-SECBINFHSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-8(2)9(3)19-12-13(16(23)15(12)22)20-11-7-5-6-10(14(11)21)17(24)18-4/h5-9,19-21H,1-4H3,(H,18,24)/t9-/m1/s1.
What are the key properties of 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 331.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 71190357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).