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

C20H21NO5 — CID 30509695

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-21(12-15-5-8-17-19(11-15)26-13-25-17)20(22)9-6-14-4-7-16(23-2)18(10-14)24-3/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyVTGRGMVVRDJOQT-RMKNXTFCSA-N
MW355.39 g/mol
LogP3.10
Rot. Bonds6

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

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 30509695) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID30509695
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-21(12-15-5-8-17-19(11-15)26-13-25-17)20(22)9-6-14-4-7-16(23-2)18(10-14)24-3/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyVTGRGMVVRDJOQT-RMKNXTFCSA-N
XLogP3.10
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
CID 17428125
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (CID 30509695) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is VTGRGMVVRDJOQT-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO5/c1-21(12-15-5-8-17-19(11-15)26-13-25-17)20(22)9-6-14-4-7-16(23-2)18(10-14)24-3/h4-11H,12-13H2,1-3H3/b9-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 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)-N-methylprop-2-enamide is sourced from PubChem (CID 30509695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).