[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

C21H22N2O6 — CID 33258058

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(=O)NC)c2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-10-28-17-9-8-15(12-18(17)27-3)21(26)29-13-19(24)23-16-7-5-6-14(11-16)20(25)22-2/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyIPAKUFRCRHEVBU-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.42
Rot. Bonds9

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 33258058) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID33258058
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(=O)NC)c2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-10-28-17-9-8-15(12-18(17)27-3)21(26)29-13-19(24)23-16-7-5-6-14(11-16)20(25)22-2/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyIPAKUFRCRHEVBU-UHFFFAOYSA-N
XLogP2.42
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
3-methoxy-N-(3-methoxyphenyl)-4-prop-2-enoxybenzamide
CID 27167629
N-(3-iodophenyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 27284595
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] furan-3-carboxylate
CID 18102829

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (CID 33258058) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(=O)NC)c2)cc1OC.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is IPAKUFRCRHEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-10-28-17-9-8-15(12-18(17)27-3)21(26)29-13-19(24)23-16-7-5-6-14(11-16)20(25)22-2/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,25)(H,23,24).
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 398.42 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 33258058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).