ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate

C26H27NO2 — CID 22507372

IUPACethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C)c(C)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-4-29-26(28)24(18-21-16-15-19(2)20(3)17-21)27-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,24H,4,18H2,1-3H3
InChIKeyFSPPVLBLXCNSPJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.32
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate (PubChem CID 22507372) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
PubChem CID22507372
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C)c(C)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-4-29-26(28)24(18-21-16-15-19(2)20(3)17-21)27-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,24H,4,18H2,1-3H3
InChIKeyFSPPVLBLXCNSPJ-UHFFFAOYSA-N
XLogP5.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
CID 102090882
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate (CID 22507372) is ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate is CCOC(=O)C(Cc1ccc(C)c(C)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate?
The InChIKey is FSPPVLBLXCNSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-4-29-26(28)24(18-21-16-15-19(2)20(3)17-21)27-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,24H,4,18H2,1-3H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate has a molecular weight of 385.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate is sourced from PubChem (CID 22507372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).