[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H21N5O3 — CID 8572990

IUPAC[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-3-25(18-12-8-5-9-13-18)20(27)15-29-21(28)19(26-16(2)22-23-24-26)14-17-10-6-4-7-11-17/h4-14H,3,15H2,1-2H3/b19-14-
InChIKeyOWEMOSNWEJMFBF-RGEXLXHISA-N
MW391.43 g/mol
LogP2.58
Rot. Bonds7

About [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 8572990) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID8572990
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-3-25(18-12-8-5-9-13-18)20(27)15-29-21(28)19(26-16(2)22-23-24-26)14-17-10-6-4-7-11-17/h4-14H,3,15H2,1-2H3/b19-14-
InChIKeyOWEMOSNWEJMFBF-RGEXLXHISA-N
XLogP2.58
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 30510035
[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6223671
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556928
[2-(2-acetylanilino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 71953083
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908870
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 8572990) is [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is CCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is OWEMOSNWEJMFBF-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21N5O3/c1-3-25(18-12-8-5-9-13-18)20(27)15-29-21(28)19(26-16(2)22-23-24-26)14-17-10-6-4-7-11-17/h4-14H,3,15H2,1-2H3/b19-14-.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 8572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).