(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide

C20H21NO4 — CID 26444172

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO4/c1-14-4-7-17(23-3)16(10-14)6-9-20(22)21(2)12-15-5-8-18-19(11-15)25-13-24-18/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyMUTPYJJTHSEQCE-RMKNXTFCSA-N
MW339.39 g/mol
LogP3.40
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide (PubChem CID 26444172) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
PubChem CID26444172
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO4/c1-14-4-7-17(23-3)16(10-14)6-9-20(22)21(2)12-15-5-8-18-19(11-15)25-13-24-18/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyMUTPYJJTHSEQCE-RMKNXTFCSA-N
XLogP3.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 99141410
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9482673
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 26444182
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide (CID 26444172) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide?
The InChIKey is MUTPYJJTHSEQCE-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-4-7-17(23-3)16(10-14)6-9-20(22)21(2)12-15-5-8-18-19(11-15)25-13-24-18/h4-11H,12-13H2,1-3H3/b9-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide has a molecular weight of 339.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 26444172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).