2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile

C19H22N4O — CID 168606751

IUPAC2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCCCCCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C19H22N4O/c1-2-3-4-5-6-7-12-24-18-10-8-17(9-11-18)23-19(15-22)16(13-20)14-21/h8-11,23H,2-7,12H2,1H3
InChIKeyZNJSCZJZFMYHBA-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.66
Rot. Bonds10

About 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile

2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606751) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606751
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCCCCCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C19H22N4O/c1-2-3-4-5-6-7-12-24-18-10-8-17(9-11-18)23-19(15-22)16(13-20)14-21/h8-11,23H,2-7,12H2,1H3
InChIKeyZNJSCZJZFMYHBA-UHFFFAOYSA-N
XLogP4.66
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 169337835
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N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
CID 174889691
N-(4-decoxyphenyl)butanamide
CID 143303175
4-hexoxy-N-methylaniline
CID 54803445
4-decoxybenzonitrile
CID 19021371
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168606751) is 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile is CCCCCCCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is ZNJSCZJZFMYHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-2-3-4-5-6-7-12-24-18-10-8-17(9-11-18)23-19(15-22)16(13-20)14-21/h8-11,23H,2-7,12H2,1H3.
What are the key properties of 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 322.41 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).