(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

C16H21ClN2O4 — CID 9224667

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CNC(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C16H21ClN2O4/c1-4-18-15(21)10-19-14(20)7-6-11-8-12(17)16(22-3)13(9-11)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyUTWNAOHLFRIEBW-VOTSOKGWSA-N
MW340.81 g/mol
LogP2.01
Rot. Bonds8

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 9224667) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID9224667
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CNC(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C16H21ClN2O4/c1-4-18-15(21)10-19-14(20)7-6-11-8-12(17)16(22-3)13(9-11)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyUTWNAOHLFRIEBW-VOTSOKGWSA-N
XLogP2.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.01
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

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713690

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (CID 9224667) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is CCNC(=O)CNC(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is UTWNAOHLFRIEBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-18-15(21)10-19-14(20)7-6-11-8-12(17)16(22-3)13(9-11)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)(H,19,20)/b7-6+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).