4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile

C17H19N3O2 — CID 10590112

IUPAC4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile
SMILESCC(C)(C)Nc1c(NCCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C17H19N3O2/c1-17(2,3)20-14-13(15(21)16(14)22)19-9-8-11-4-6-12(10-18)7-5-11/h4-7,19-20H,8-9H2,1-3H3
InChIKeyCLMMDKUILLMKPW-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.02
Rot. Bonds5

About 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile

4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile (PubChem CID 10590112) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile
PubChem CID10590112
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile
SMILESCC(C)(C)Nc1c(NCCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C17H19N3O2/c1-17(2,3)20-14-13(15(21)16(14)22)19-9-8-11-4-6-12(10-18)7-5-11/h4-7,19-20H,8-9H2,1-3H3
InChIKeyCLMMDKUILLMKPW-UHFFFAOYSA-N
XLogP2.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729
N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433256
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
CID 133455339
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10540947
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 18937427
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
4-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 64867913
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
CID 143700295

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile (CID 10590112) is 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile is CC(C)(C)Nc1c(NCCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile?
The InChIKey is CLMMDKUILLMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2,3)20-14-13(15(21)16(14)22)19-9-8-11-4-6-12(10-18)7-5-11/h4-7,19-20H,8-9H2,1-3H3.
What are the key properties of 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile?
4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 10590112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).