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

C20H21NO5 — CID 8004691

IUPAC(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1OC
InChIInChI=1S/C20H21NO5/c1-23-18-9-5-6-14(20(18)24-2)10-11-19(22)21-12-15-13-25-16-7-3-4-8-17(16)26-15/h3-11,15H,12-13H2,1-2H3,(H,21,22)/b11-10+/t15-/m0/s1
InChIKeyYZTZFNBOEIKWMZ-NKSUMMKUSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds6

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

(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (PubChem CID 8004691) 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-(2,3-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
PubChem CID8004691
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-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1OC
InChIInChI=1S/C20H21NO5/c1-23-18-9-5-6-14(20(18)24-2)10-11-19(22)21-12-15-13-25-16-7-3-4-8-17(16)26-15/h3-11,15H,12-13H2,1-2H3,(H,21,22)/b11-10+/t15-/m0/s1
InChIKeyYZTZFNBOEIKWMZ-NKSUMMKUSA-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-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7995200
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 4785178
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
CID 42937673
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxy-N-methylanilino)acetamide
CID 60505460
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (CID 8004691) is (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)c1OC.
What is the InChIKey of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The InChIKey is YZTZFNBOEIKWMZ-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-18-9-5-6-14(20(18)24-2)10-11-19(22)21-12-15-13-25-16-7-3-4-8-17(16)26-15/h3-11,15H,12-13H2,1-2H3,(H,21,22)/b11-10+/t15-/m0/s1.
What are the key properties of (E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-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-(2,3-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8004691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).