(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C19H19NO4 — CID 5320157

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+
InChIKeyZDVBEJSAKORDPK-WEVVVXLNSA-N
MW325.36 g/mol
LogP2.80
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 5320157) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID5320157
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+
InChIKeyZDVBEJSAKORDPK-WEVVVXLNSA-N
XLogP2.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 5320157) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ZDVBEJSAKORDPK-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 325.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 5320157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).