(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide

C21H23NO5 — CID 9314599

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H23NO5/c1-3-24-17-8-5-15(11-19(17)25-4-2)7-10-21(23)22-13-16-6-9-18-20(12-16)27-14-26-18/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)/b10-7+
InChIKeyPFRWZWQDGFUMCR-JXMROGBWSA-N
MW369.42 g/mol
LogP3.54
Rot. Bonds8

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide (PubChem CID 9314599) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
PubChem CID9314599
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H23NO5/c1-3-24-17-8-5-15(11-19(17)25-4-2)7-10-21(23)22-13-16-6-9-18-20(12-16)27-14-26-18/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)/b10-7+
InChIKeyPFRWZWQDGFUMCR-JXMROGBWSA-N
XLogP3.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.54
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

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3971921
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2094286
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide (CID 9314599) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is PFRWZWQDGFUMCR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-24-17-8-5-15(11-19(17)25-4-2)7-10-21(23)22-13-16-6-9-18-20(12-16)27-14-26-18/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)/b10-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 369.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 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-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9314599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).