methyl 2,5-bis(benzylideneamino)pentanoate

C20H22N2O2 — CID 13254200

IUPACmethyl 2,5-bis(benzylideneamino)pentanoate
SMILESCOC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)19(22-16-18-11-6-3-7-12-18)13-8-14-21-15-17-9-4-2-5-10-17/h2-7,9-12,15-16,19H,8,13-14H2,1H3/b21-15+,22-16+
InChIKeySBEFLWCXARCEPU-YHARCJFQSA-N
MW322.41 g/mol
LogP3.55
Rot. Bonds8

About methyl 2,5-bis(benzylideneamino)pentanoate

methyl 2,5-bis(benzylideneamino)pentanoate (PubChem CID 13254200) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2,5-bis(benzylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis(benzylideneamino)pentanoate
PubChem CID13254200
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl 2,5-bis(benzylideneamino)pentanoate
SMILESCOC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)19(22-16-18-11-6-3-7-12-18)13-8-14-21-15-17-9-4-2-5-10-17/h2-7,9-12,15-16,19H,8,13-14H2,1H3/b21-15+,22-16+
InChIKeySBEFLWCXARCEPU-YHARCJFQSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.55
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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Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
methyl 2-[(Z)-benzylidene(oxido)amino]-3-phenylpropanoate
CID 44339677
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
methyl N-(diphenylmethylene)alaninate
CID 11119053
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172
ethyl N-benzylidenephenylalaninate
CID 10779208

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(benzylideneamino)pentanoate?
The IUPAC name of methyl 2,5-bis(benzylideneamino)pentanoate (CID 13254200) is methyl 2,5-bis(benzylideneamino)pentanoate.
What is the SMILES notation for methyl 2,5-bis(benzylideneamino)pentanoate?
The canonical SMILES for methyl 2,5-bis(benzylideneamino)pentanoate is COC(=O)C(CCC/N=C/c1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of methyl 2,5-bis(benzylideneamino)pentanoate?
The InChIKey is SBEFLWCXARCEPU-YHARCJFQSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-20(23)19(22-16-18-11-6-3-7-12-18)13-8-14-21-15-17-9-4-2-5-10-17/h2-7,9-12,15-16,19H,8,13-14H2,1H3/b21-15+,22-16+.
What are the key properties of methyl 2,5-bis(benzylideneamino)pentanoate?
methyl 2,5-bis(benzylideneamino)pentanoate has a molecular weight of 322.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(benzylideneamino)pentanoate is sourced from PubChem (CID 13254200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).