4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile

C18H21N3O2 — CID 10710164

IUPAC4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile
SMILESCc1cc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)ccc1C#N
InChIInChI=1S/C18H21N3O2/c1-10-8-13(7-6-12(10)9-19)21-15-14(16(22)17(15)23)20-11(2)18(3,4)5/h6-8,11,20-21H,1-5H3/t11-/m1/s1
InChIKeyHSEVGLOKLCKGHS-LLVKDONJSA-N
MW311.39 g/mol
LogP3.05
Rot. Bonds4

About 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile

4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile (PubChem CID 10710164) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile
PubChem CID10710164
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile
SMILESCc1cc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)ccc1C#N
InChIInChI=1S/C18H21N3O2/c1-10-8-13(7-6-12(10)9-19)21-15-14(16(22)17(15)23)20-11(2)18(3,4)5/h6-8,11,20-21H,1-5H3/t11-/m1/s1
InChIKeyHSEVGLOKLCKGHS-LLVKDONJSA-N
XLogP3.05
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.05
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

(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-3-ethylbenzonitrile
CID 9883778
4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9948155
4-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10519534
(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-benzonitrile
CID 10613948
4-[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9860199
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 10498135
3-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10758932
3-bromo-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10809503
2-[4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]acetonitrile
CID 44272426
3,4-Bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione
CID 46845217
4-[[2-[[(2R)-4,4-dimethylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 76309769
4-[[2-[[(2R)-4,4-dimethylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-ethylbenzonitrile
CID 76335181

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile?
The IUPAC name of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile (CID 10710164) is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile is Cc1cc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)ccc1C#N.
What is the InChIKey of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile?
The InChIKey is HSEVGLOKLCKGHS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-10-8-13(7-6-12(10)9-19)21-15-14(16(22)17(15)23)20-11(2)18(3,4)5/h6-8,11,20-21H,1-5H3/t11-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile?
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 10710164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).