butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate

C21H22N2O2 — CID 71384111

IUPACbutyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(C#N)C=Cc2ccccc2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-15-25-21(24)18-10-13-19(14-11-18)23-20(16-22)12-9-17-7-5-4-6-8-17/h4-14,20,23H,2-3,15H2,1H3
InChIKeyQTSMFOUQWUOZJB-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.66
Rot. Bonds8

About butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate

butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate (PubChem CID 71384111) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate
PubChem CID71384111
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namebutyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(C#N)C=Cc2ccccc2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-15-25-21(24)18-10-13-19(14-11-18)23-20(16-22)12-9-17-7-5-4-6-8-17/h4-14,20,23H,2-3,15H2,1H3
InChIKeyQTSMFOUQWUOZJB-UHFFFAOYSA-N
XLogP4.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 4-(dicyanomethyl)benzoate
CID 102386818
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl 4-[[2-(butoxycarbonylamino)-3-cyanopropanoyl]amino]benzoate
CID 90345350
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate?
The IUPAC name of butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate (CID 71384111) is butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(C#N)C=Cc2ccccc2)cc1.
What is the InChIKey of butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate?
The InChIKey is QTSMFOUQWUOZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-15-25-21(24)18-10-13-19(14-11-18)23-20(16-22)12-9-17-7-5-4-6-8-17/h4-14,20,23H,2-3,15H2,1H3.
What are the key properties of butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate?
butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate is sourced from PubChem (CID 71384111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).