[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C17H21ClN2O4 — CID 2511839

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-7-13-5-3-4-6-14(13)18/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-7+
InChIKeyPTSXZYKZYPOVPN-BQYQJAHWSA-N
MW352.82 g/mol
LogP2.77
Rot. Bonds7

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 2511839) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID2511839
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-7-13-5-3-4-6-14(13)18/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-7+
InChIKeyPTSXZYKZYPOVPN-BQYQJAHWSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997165
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872590
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552580
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487293
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 2511839) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is PTSXZYKZYPOVPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-7-13-5-3-4-6-14(13)18/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-7+.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 352.82 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2511839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).