methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate

C26H27NO2 — CID 134950348

IUPACmethyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate
SMILESCCN(c1ccccc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-27(24-19-11-6-12-20-24)26(25(28)29-2,23-17-9-5-10-18-23)21-13-16-22-14-7-4-8-15-22/h4-20H,3,21H2,1-2H3/b16-13+/t26-/m0/s1
InChIKeyNLMCNRAKMFVDTB-KWAUPFKJSA-N
MW385.51 g/mol
LogP5.68
Rot. Bonds8

About methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate

methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate (PubChem CID 134950348) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate
PubChem CID134950348
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Namemethyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate
SMILESCCN(c1ccccc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-27(24-19-11-6-12-20-24)26(25(28)29-2,23-17-9-5-10-18-23)21-13-16-22-14-7-4-8-15-22/h4-20H,3,21H2,1-2H3/b16-13+/t26-/m0/s1
InChIKeyNLMCNRAKMFVDTB-KWAUPFKJSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
methyl 4-(2-phenylethyl)-1-(N-propanoylanilino)cyclohexane-1-carboxylate
CID 101898612
methyl (2S)-3-(4-aminophenyl)-2-(dibenzylamino)propanoate
CID 168287764
Ethyl-piperidyl-diphenylacetate
CID 226492
Benzenepropanoic acid, 4-(diphenylamino)-, methyl ester
CID 117082
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-(4-phenyl-1-piperazinyl)ethyl ester, monohydrochloride
CID 204092
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate?
The IUPAC name of methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate (CID 134950348) is methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate is CCN(c1ccccc1)[C@](C/C=C/c1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate?
The InChIKey is NLMCNRAKMFVDTB-KWAUPFKJSA-N. The full InChI is InChI=1S/C26H27NO2/c1-3-27(24-19-11-6-12-20-24)26(25(28)29-2,23-17-9-5-10-18-23)21-13-16-22-14-7-4-8-15-22/h4-20H,3,21H2,1-2H3/b16-13+/t26-/m0/s1.
What are the key properties of methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate?
methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate has a molecular weight of 385.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate is sourced from PubChem (CID 134950348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).