ethyl 2,5-bis(benzylideneamino)pentanoate

C21H24N2O2 — CID 13264502

IUPACethyl 2,5-bis(benzylideneamino)pentanoate
SMILESCCOC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-17-19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b22-16+,23-17+
InChIKeyBRXOHHSVXWIDDT-LKNRODPVSA-N
MW336.44 g/mol
LogP3.94
Rot. Bonds9

About ethyl 2,5-bis(benzylideneamino)pentanoate

ethyl 2,5-bis(benzylideneamino)pentanoate (PubChem CID 13264502) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2,5-bis(benzylideneamino)pentanoate.

Molecular Properties

Compound Nameethyl 2,5-bis(benzylideneamino)pentanoate
PubChem CID13264502
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nameethyl 2,5-bis(benzylideneamino)pentanoate
SMILESCCOC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-17-19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b22-16+,23-17+
InChIKeyBRXOHHSVXWIDDT-LKNRODPVSA-N
XLogP3.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis(benzylideneamino)pentanoate?
The IUPAC name of ethyl 2,5-bis(benzylideneamino)pentanoate (CID 13264502) is ethyl 2,5-bis(benzylideneamino)pentanoate.
What is the SMILES notation for ethyl 2,5-bis(benzylideneamino)pentanoate?
The canonical SMILES for ethyl 2,5-bis(benzylideneamino)pentanoate is CCOC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of ethyl 2,5-bis(benzylideneamino)pentanoate?
The InChIKey is BRXOHHSVXWIDDT-LKNRODPVSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-17-19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3-8,10-13,16-17,20H,2,9,14-15H2,1H3/b22-16+,23-17+.
What are the key properties of ethyl 2,5-bis(benzylideneamino)pentanoate?
ethyl 2,5-bis(benzylideneamino)pentanoate has a molecular weight of 336.44 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-bis(benzylideneamino)pentanoate is sourced from PubChem (CID 13264502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).