ethyl (2S)-2-(benzhydrylideneamino)propanoate

C18H19NO2 — CID 10085120

IUPACethyl (2S)-2-(benzhydrylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)14(2)19-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3/t14-/m0/s1
InChIKeyHQJUZZSNMDRJNP-AWEZNQCLSA-N
MW281.36 g/mol
LogP3.48
Rot. Bonds5

About ethyl (2S)-2-(benzhydrylideneamino)propanoate

ethyl (2S)-2-(benzhydrylideneamino)propanoate (PubChem CID 10085120) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (2S)-2-(benzhydrylideneamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzhydrylideneamino)propanoate
PubChem CID10085120
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (2S)-2-(benzhydrylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)14(2)19-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3/t14-/m0/s1
InChIKeyHQJUZZSNMDRJNP-AWEZNQCLSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.48
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

CID 583372
CID 583372
CID 319508
CID 319508
CID 563248
CID 563248
CID 688171
CID 688171
CID 86695928
CID 86695928
CID 14369844
CID 14369844
CID 1478228
CID 1478228
CID 357745
CID 357745
CID 4209985
CID 4209985
CID 11806192
CID 11806192
CID 10470478
CID 10470478
CID 10957253
CID 10957253

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzhydrylideneamino)propanoate?
The IUPAC name of ethyl (2S)-2-(benzhydrylideneamino)propanoate (CID 10085120) is ethyl (2S)-2-(benzhydrylideneamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(benzhydrylideneamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(benzhydrylideneamino)propanoate is CCOC(=O)[C@H](C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzhydrylideneamino)propanoate?
The InChIKey is HQJUZZSNMDRJNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-21-18(20)14(2)19-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzhydrylideneamino)propanoate?
ethyl (2S)-2-(benzhydrylideneamino)propanoate has a molecular weight of 281.36 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 (2S)-2-(benzhydrylideneamino)propanoate is sourced from PubChem (CID 10085120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).