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

C20H21NO5 — CID 18159637

IUPAC(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)/b8-5+
InChIKeyRLWJIETUBNSFMD-VMPITWQZSA-N
MW355.39 g/mol
LogP2.80
Rot. Bonds7

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

(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 18159637) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID18159637
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)/b8-5+
InChIKeyRLWJIETUBNSFMD-VMPITWQZSA-N
XLogP2.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 18159637) is (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RLWJIETUBNSFMD-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)/b8-5+.
What are the key properties of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18159637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).