2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile

C17H16N4O — CID 168607212

IUPAC2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C(C)(C)C)c1
InChIInChI=1S/C17H16N4O/c1-11(22)12-5-6-15(14(7-12)17(2,3)4)21-16(10-20)13(8-18)9-19/h5-7,21H,1-4H3
InChIKeyUULTUFSZWCHACO-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.42
Rot. Bonds3

About 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile

2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607212) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607212
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C(C)(C)C)c1
InChIInChI=1S/C17H16N4O/c1-11(22)12-5-6-15(14(7-12)17(2,3)4)21-16(10-20)13(8-18)9-19/h5-7,21H,1-4H3
InChIKeyUULTUFSZWCHACO-UHFFFAOYSA-N
XLogP3.42
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
N-(4-acetyl-2-tert-butylphenyl)formamide
CID 168654495
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606703
1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168597514
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607620
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
1-(3,5-ditert-butyl-4-methylphenyl)ethanone
CID 71103075
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile (CID 168607212) is 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile is CC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is UULTUFSZWCHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-11(22)12-5-6-15(14(7-12)17(2,3)4)21-16(10-20)13(8-18)9-19/h5-7,21H,1-4H3.
What are the key properties of 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).