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

C18H18N2O2 — CID 129438457

IUPAC[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate
SMILESCN(C)c1ccc(/C=C/C=NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)17-12-10-15(11-13-17)7-6-14-19-22-18(21)16-8-4-3-5-9-16/h3-14H,1-2H3/b7-6+,19-14?
InChIKeyGNDSLBYSASXAJU-JWGBMQLESA-N
MW294.35 g/mol
LogP3.61
Rot. Bonds5

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

[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate (PubChem CID 129438457) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate.

Molecular Properties

Compound Name[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate
PubChem CID129438457
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate
SMILESCN(C)c1ccc(/C=C/C=NOC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)17-12-10-15(11-13-17)7-6-14-19-22-18(21)16-8-4-3-5-9-16/h3-14H,1-2H3/b7-6+,19-14?
InChIKeyGNDSLBYSASXAJU-JWGBMQLESA-N
XLogP3.61
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.61
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
[(E)-ethylideneamino] benzoate
CID 59571787
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
2-[(E)-[(Z)-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]hydrazinylidene]methyl]phenol
CID 136795131
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate?
The IUPAC name of [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate (CID 129438457) is [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate.
What is the SMILES notation for [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate?
The canonical SMILES for [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate is CN(C)c1ccc(/C=C/C=NOC(=O)c2ccccc2)cc1.
What is the InChIKey of [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate?
The InChIKey is GNDSLBYSASXAJU-JWGBMQLESA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20(2)17-12-10-15(11-13-17)7-6-14-19-22-18(21)16-8-4-3-5-9-16/h3-14H,1-2H3/b7-6+,19-14?.
What are the key properties of [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate?
[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino] benzoate is sourced from PubChem (CID 129438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).