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

C18H21N3O2 — CID 10828843

IUPAC4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESC[C@@H](Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C18H21N3O2/c1-11(18(2,3)4)21-15-14(16(22)17(15)23)20-10-13-7-5-12(9-19)6-8-13/h5-8,11,20-21H,10H2,1-4H3/t11-/m1/s1
InChIKeyUNFGVHYAYBQOEC-LLVKDONJSA-N
MW311.38 g/mol
LogP2.61
Rot. Bonds5

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

4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10828843) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10828843
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESC[C@@H](Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C18H21N3O2/c1-11(18(2,3)4)21-15-14(16(22)17(15)23)20-10-13-7-5-12(9-19)6-8-13/h5-8,11,20-21H,10H2,1-4H3/t11-/m1/s1
InChIKeyUNFGVHYAYBQOEC-LLVKDONJSA-N
XLogP2.61
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

3-[(4-Fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 9860800
4-[[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-chlorobenzonitrile
CID 9905057
4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9948155
3-(1,1-Dimethyl-propylamino)-4-(2,4,6-trimethyl-benzylamino)-cyclobut-3-ene-1,2-dione
CID 10495490
3-[(3,5-Difluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 10518857
4-[[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10589041
2-Chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10592634
(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-benzonitrile
CID 10613948
3-[(2,4-Dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 10637971
3-(2,4-Difluoro-benzylamino)-4-(1,1-dimethyl-propylamino)-cyclobut-3-ene-1,2-dione
CID 10662573
3-Chloro-4-{[2-(1,1-dimethyl-propylamino)-3,4-dioxo-cyclobut-1-enylamino]-methyl}-benzonitrile
CID 10687975
3-tert-Butylamino-4-(2,4-dimethyl-benzylamino)-cyclobut-3-ene-1,2-dione
CID 10755654

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 10828843) is 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is C[C@@H](Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is UNFGVHYAYBQOEC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(18(2,3)4)21-15-14(16(22)17(15)23)20-10-13-7-5-12(9-19)6-8-13/h5-8,11,20-21H,10H2,1-4H3/t11-/m1/s1.
What are the key properties of 4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.61, 5 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]methyl]benzonitrile is sourced from PubChem (CID 10828843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).