2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

C23H22N4 — CID 19881026

IUPAC2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCCCN(CCc1ccccc1)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C23H22N4/c1-2-3-14-27(15-13-19-7-5-4-6-8-19)22-11-9-20(10-12-22)23(18-26)21(16-24)17-25/h4-12H,2-3,13-15H2,1H3
InChIKeyTVMZZRBABRWPFV-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.86
Rot. Bonds8

About 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 19881026) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID19881026
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCCCN(CCc1ccccc1)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C23H22N4/c1-2-3-14-27(15-13-19-7-5-4-6-8-19)22-11-9-20(10-12-22)23(18-26)21(16-24)17-25/h4-12H,2-3,13-15H2,1H3
InChIKeyTVMZZRBABRWPFV-UHFFFAOYSA-N
XLogP4.86
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (CID 19881026) is 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is CCCCN(CCc1ccccc1)c1ccc(C(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is TVMZZRBABRWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c1-2-3-14-27(15-13-19-7-5-4-6-8-19)22-11-9-20(10-12-22)23(18-26)21(16-24)17-25/h4-12H,2-3,13-15H2,1H3.
What are the key properties of 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 354.46 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl(2-phenylethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 19881026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).