(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C20H21NO5 — CID 7995200

IUPAC(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H21NO5/c1-23-15-8-9-17(24-2)14(11-15)7-10-20(22)21-12-16-13-25-18-5-3-4-6-19(18)26-16/h3-11,16H,12-13H2,1-2H3,(H,21,22)/b10-7+/t16-/m0/s1
InChIKeyVBVCSLZEJGEYPD-JCVNQNCUSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds6

About (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 7995200) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID7995200
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H21NO5/c1-23-15-8-9-17(24-2)14(11-15)7-10-20(22)21-12-16-13-25-18-5-3-4-6-19(18)26-16/h3-11,16H,12-13H2,1-2H3,(H,21,22)/b10-7+/t16-/m0/s1
InChIKeyVBVCSLZEJGEYPD-JCVNQNCUSA-N
XLogP2.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.67
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

(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8004691
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 4785178
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18171279
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076701
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55357228
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 7995200) is (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VBVCSLZEJGEYPD-JCVNQNCUSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-15-8-9-17(24-2)14(11-15)7-10-20(22)21-12-16-13-25-18-5-3-4-6-19(18)26-16/h3-11,16H,12-13H2,1-2H3,(H,21,22)/b10-7+/t16-/m0/s1.
What are the key properties of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7995200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).