ethyl 4-(benzyliminomethyl)benzoate

C17H17NO2 — CID 135076017

IUPACethyl 4-(benzyliminomethyl)benzoate
SMILESCCOC(=O)c1ccc(/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b18-13+
InChIKeyJABLITXTTGNFJU-QGOAFFKASA-N
MW267.33 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-(benzyliminomethyl)benzoate

ethyl 4-(benzyliminomethyl)benzoate (PubChem CID 135076017) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-(benzyliminomethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(benzyliminomethyl)benzoate
PubChem CID135076017
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-(benzyliminomethyl)benzoate
SMILESCCOC(=O)c1ccc(/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b18-13+
InChIKeyJABLITXTTGNFJU-QGOAFFKASA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-(benzyliminomethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexylmethyl 4-(N'-octylcarbamimidoyl)benzoate--hydrogen chloride (1/1)
CID 16079010
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 4-((4-(3-(hydroxyamino)-3-oxoprop-1-enyl)benzylideneaminooxy)methyl)benzoate
CID 44138033
Benzoic acid, 4-[(phenylmethylene)amino]-, ethyl ester
CID 96955
Methyl 4-[(hydroxyimino)methyl]benzoate
CID 6906289
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
Methyl 4-{[(4-benzyl-1-piperazinyl)imino]methyl}benzoate
CID 5342713
Methyl 4-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)benzoate
CID 5509562
Phenylmethyl 4-(aminoiminomethyl)benzoate
CID 26569
4-Aminomethyl-benzoic acid ethyl ester hydrochloride
CID 16236386
2-[Benzyl(methyl)amino]ethyl 4-methylbenzoate hydrochloride
CID 2927766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzyliminomethyl)benzoate?
The IUPAC name of ethyl 4-(benzyliminomethyl)benzoate (CID 135076017) is ethyl 4-(benzyliminomethyl)benzoate.
What is the SMILES notation for ethyl 4-(benzyliminomethyl)benzoate?
The canonical SMILES for ethyl 4-(benzyliminomethyl)benzoate is CCOC(=O)c1ccc(/C=N/Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(benzyliminomethyl)benzoate?
The InChIKey is JABLITXTTGNFJU-QGOAFFKASA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b18-13+.
What are the key properties of ethyl 4-(benzyliminomethyl)benzoate?
ethyl 4-(benzyliminomethyl)benzoate has a molecular weight of 267.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzyliminomethyl)benzoate is sourced from PubChem (CID 135076017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).