ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate

C25H27N3O2 — CID 10739816

IUPACethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-3-30-25(29)19(2)26-23(20-13-7-4-8-14-20)24(21-15-9-5-10-16-21)28-27-22-17-11-6-12-18-22/h4-19,23,26-27H,3H2,1-2H3/b28-24+/t19-,23+/m0/s1
InChIKeyCHFHALKBMUFVGK-NMOHFORNSA-N
MW401.51 g/mol
LogP4.79
Rot. Bonds9

About ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate

ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate (PubChem CID 10739816) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate
PubChem CID10739816
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-3-30-25(29)19(2)26-23(20-13-7-4-8-14-20)24(21-15-9-5-10-16-21)28-27-22-17-11-6-12-18-22/h4-19,23,26-27H,3H2,1-2H3/b28-24+/t19-,23+/m0/s1
InChIKeyCHFHALKBMUFVGK-NMOHFORNSA-N
XLogP4.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(2-benzoylhydrazinyl)propanoate
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ethyl 4-nitroso-3-phenylpentanoate
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2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
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CID 102489983

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate (CID 10739816) is ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate is CCOC(=O)[C@H](C)N[C@@H](/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate?
The InChIKey is CHFHALKBMUFVGK-NMOHFORNSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-30-25(29)19(2)26-23(20-13-7-4-8-14-20)24(21-15-9-5-10-16-21)28-27-22-17-11-6-12-18-22/h4-19,23,26-27H,3H2,1-2H3/b28-24+/t19-,23+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate?
ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate has a molecular weight of 401.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R,2E)-1,2-diphenyl-2-(phenylhydrazinylidene)ethyl]amino]propanoate is sourced from PubChem (CID 10739816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).