(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide

C12H13ClN2O3 — CID 110495665

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
SMILESCNC(=O)CONC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c1-14-12(17)8-18-15-11(16)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,17)(H,15,16)/b7-4+
InChIKeyWOCUKCCDHOZCIX-QPJJXVBHSA-N
MW268.70 g/mol
LogP1.15
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide (PubChem CID 110495665) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
PubChem CID110495665
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
SMILESCNC(=O)CONC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c1-14-12(17)8-18-15-11(16)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,17)(H,15,16)/b7-4+
InChIKeyWOCUKCCDHOZCIX-QPJJXVBHSA-N
XLogP1.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(methoxymethoxy)prop-2-enamide
CID 110495511
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873640
(E)-3-(3,5-dichlorophenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79675580
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(E)-3-(2,5-dimethoxyphenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
CID 110495704
5-(4-chlorophenyl)-3-methoxypenta-2,4-dienoic acid
CID 71336819
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
(E)-3-(4-ethylphenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79676613
(E)-3-(4-chlorophenyl)-N-methylsulfonylprop-2-enamide
CID 47232697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide (CID 110495665) is (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide is CNC(=O)CONC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide?
The InChIKey is WOCUKCCDHOZCIX-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-14-12(17)8-18-15-11(16)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,17)(H,15,16)/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide has a molecular weight of 268.70 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide is sourced from PubChem (CID 110495665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).