(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide

C19H19NO4 — CID 26618984

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c1-13(15-5-3-4-6-16(15)22-2)20-19(21)10-8-14-7-9-17-18(11-14)24-12-23-17/h3-11,13H,12H2,1-2H3,(H,20,21)/b10-8+/t13-/m1/s1
InChIKeyOUMSUYAYDAWXFQ-AORWBKJGSA-N
MW325.36 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 26618984) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID26618984
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c1-13(15-5-3-4-6-16(15)22-2)20-19(21)10-8-14-7-9-17-18(11-14)24-12-23-17/h3-11,13H,12H2,1-2H3,(H,20,21)/b10-8+/t13-/m1/s1
InChIKeyOUMSUYAYDAWXFQ-AORWBKJGSA-N
XLogP3.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55748373
(E)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7719138
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
CID 110278956
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide (CID 26618984) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide is COc1ccccc1[C@@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is OUMSUYAYDAWXFQ-AORWBKJGSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(15-5-3-4-6-16(15)22-2)20-19(21)10-8-14-7-9-17-18(11-14)24-12-23-17/h3-11,13H,12H2,1-2H3,(H,20,21)/b10-8+/t13-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 325.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 26618984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).