(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C17H23ClN2O4 — CID 9476025

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O4/c1-11(2)19-15(21)10-20(3)16(22)7-6-12-8-13(18)17(24-5)14(9-12)23-4/h6-9,11H,10H2,1-5H3,(H,19,21)/b7-6+
InChIKeyOFNYWWNSDJWQAY-VOTSOKGWSA-N
MW354.83 g/mol
LogP2.35
Rot. Bonds7

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9476025) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID9476025
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O4/c1-11(2)19-15(21)10-20(3)16(22)7-6-12-8-13(18)17(24-5)14(9-12)23-4/h6-9,11H,10H2,1-5H3,(H,19,21)/b7-6+
InChIKeyOFNYWWNSDJWQAY-VOTSOKGWSA-N
XLogP2.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493497
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26619838
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 62625897
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43010379
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7936437
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
(E)-3-(4-ethylphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476516

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9476025) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)C)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is OFNYWWNSDJWQAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-11(2)19-15(21)10-20(3)16(22)7-6-12-8-13(18)17(24-5)14(9-12)23-4/h6-9,11H,10H2,1-5H3,(H,19,21)/b7-6+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 354.83 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).