[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C19H23N3O5 — CID 2099028

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIInChI=1S/C19H23N3O5/c1-13(2)8-9-21-19(25)22-17(23)12-27-18(24)15(11-20)10-14-4-6-16(26-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H2,21,22,23,25)/b15-10+
InChIKeyXFZQCEKFEGXQMO-XNTDXEJSSA-N
MW373.41 g/mol
LogP2.02
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2099028) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2099028
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIInChI=1S/C19H23N3O5/c1-13(2)8-9-21-19(25)22-17(23)12-27-18(24)15(11-20)10-14-4-6-16(26-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H2,21,22,23,25)/b15-10+
InChIKeyXFZQCEKFEGXQMO-XNTDXEJSSA-N
XLogP2.02
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2099028) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XFZQCEKFEGXQMO-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-13(2)8-9-21-19(25)22-17(23)12-27-18(24)15(11-20)10-14-4-6-16(26-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H2,21,22,23,25)/b15-10+.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 373.41 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2099028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).