(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H19NO5 — CID 840082

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H19NO5/c1-22-15-6-3-13(9-17(15)23-2)5-8-19(21)20-11-14-4-7-16-18(10-14)25-12-24-16/h3-10H,11-12H2,1-2H3,(H,20,21)/b8-5+
InChIKeyAYNHBKBTQHXWPJ-VMPITWQZSA-N
MW341.36 g/mol
LogP2.76
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 840082) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID840082
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H19NO5/c1-22-15-6-3-13(9-17(15)23-2)5-8-19(21)20-11-14-4-7-16-18(10-14)25-12-24-16/h3-10H,11-12H2,1-2H3,(H,20,21)/b8-5+
InChIKeyAYNHBKBTQHXWPJ-VMPITWQZSA-N
XLogP2.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 638024
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Pipercide
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Piperlonguminine
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1-Piperonylpiperazine
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Piperanine
CID 5320618
Piperettine
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Retrofractamide A
CID 11012859
Ilepcimide
CID 641115

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 840082) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is AYNHBKBTQHXWPJ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H19NO5/c1-22-15-6-3-13(9-17(15)23-2)5-8-19(21)20-11-14-4-7-16-18(10-14)25-12-24-16/h3-10H,11-12H2,1-2H3,(H,20,21)/b8-5+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 341.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 840082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).