(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide

C18H17NO4 — CID 2704683

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO4/c1-21-15-4-2-3-13(9-15)6-8-18(20)19-11-14-5-7-16-17(10-14)23-12-22-16/h2-10H,11-12H2,1H3,(H,19,20)/b8-6+
InChIKeySJHKGGROVOEMGY-SOFGYWHQSA-N
MW311.34 g/mol
LogP2.75
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 2704683) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID2704683
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO4/c1-21-15-4-2-3-13(9-15)6-8-18(20)19-11-14-5-7-16-17(10-14)23-12-22-16/h2-10H,11-12H2,1H3,(H,19,20)/b8-6+
InChIKeySJHKGGROVOEMGY-SOFGYWHQSA-N
XLogP2.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.75
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)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide (CID 2704683) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is SJHKGGROVOEMGY-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-15-4-2-3-13(9-15)6-8-18(20)19-11-14-5-7-16-17(10-14)23-12-22-16/h2-10H,11-12H2,1H3,(H,19,20)/b8-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 311.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).