ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate

C20H22N2O2 — CID 102311285

IUPACethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O2/c1-4-24-20(23)17-9-11-18(12-10-17)21-15-5-6-16-7-13-19(14-8-16)22(2)3/h5-15H,4H2,1-3H3/b6-5+,21-15+
InChIKeySLZUMMQXTBSYPH-GGSJFSJNSA-N
MW322.41 g/mol
LogP4.34
Rot. Bonds6

About ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate

ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate (PubChem CID 102311285) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
PubChem CID102311285
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O2/c1-4-24-20(23)17-9-11-18(12-10-17)21-15-5-6-16-7-13-19(14-8-16)22(2)3/h5-15H,4H2,1-3H3/b6-5+,21-15+
InChIKeySLZUMMQXTBSYPH-GGSJFSJNSA-N
XLogP4.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.34
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-methoxyphenyl)iminoprop-1-enyl]-N,N-dimethylaniline
CID 102311282
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate
CID 129438457
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 102305243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate (CID 102311285) is ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate?
The InChIKey is SLZUMMQXTBSYPH-GGSJFSJNSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-24-20(23)17-9-11-18(12-10-17)21-15-5-6-16-7-13-19(14-8-16)22(2)3/h5-15H,4H2,1-3H3/b6-5+,21-15+.
What are the key properties of ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate?
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate has a molecular weight of 322.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate is sourced from PubChem (CID 102311285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).