[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C18H23NO4 — CID 2613498

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-4-11-22-16-8-5-15(6-9-16)7-10-18(21)23-13-17(20)19-12-14(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,19,20)/b10-7+
InChIKeyNYYWANBMLSRGFG-JXMROGBWSA-N
MW317.39 g/mol
LogP2.58
Rot. Bonds9

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 2613498) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID2613498
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-4-11-22-16-8-5-15(6-9-16)7-10-18(21)23-13-17(20)19-12-14(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,19,20)/b10-7+
InChIKeyNYYWANBMLSRGFG-JXMROGBWSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187398
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9107021
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 18208260
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613457
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7522940
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 16520420
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7716106
2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 12636996

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 2613498) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is NYYWANBMLSRGFG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-11-22-16-8-5-15(6-9-16)7-10-18(21)23-13-17(20)19-12-14(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,19,20)/b10-7+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 317.39 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2613498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).