[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C22H21N3O5 — CID 8881406

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C22H21N3O5/c1-14-4-6-16(7-5-14)10-17(12-23)22(28)30-13-21(27)25-19-11-18(24-15(2)26)8-9-20(19)29-3/h4-11H,13H2,1-3H3,(H,24,26)(H,25,27)/b17-10+
InChIKeyNWSUPQHDLRADAH-LICLKQGHSA-N
MW407.43 g/mol
LogP3.05
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8881406) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8881406
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C22H21N3O5/c1-14-4-6-16(7-5-14)10-17(12-23)22(28)30-13-21(27)25-19-11-18(24-15(2)26)8-9-20(19)29-3/h4-11H,13H2,1-3H3,(H,24,26)(H,25,27)/b17-10+
InChIKeyNWSUPQHDLRADAH-LICLKQGHSA-N
XLogP3.05
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
N-(5-acetamido-2-methoxyphenyl)-2-(4-methylphenyl)acetamide
CID 17432370
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018739
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 9019861

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8881406) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(C)cc1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NWSUPQHDLRADAH-LICLKQGHSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-4-6-16(7-5-14)10-17(12-23)22(28)30-13-21(27)25-19-11-18(24-15(2)26)8-9-20(19)29-3/h4-11H,13H2,1-3H3,(H,24,26)(H,25,27)/b17-10+.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 407.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8881406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).