(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide

C19H19NO4 — CID 99818521

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCOCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-19(20-10-11-22-13-16-4-2-1-3-5-16)9-7-15-6-8-17-18(12-15)24-14-23-17/h1-9,12H,10-11,13-14H2,(H,20,21)/b9-7+
InChIKeyRZFBBVPYGOHSSD-VQHVLOKHSA-N
MW325.36 g/mol
LogP2.76
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide (PubChem CID 99818521) 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-(2-phenylmethoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
PubChem CID99818521
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCOCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-19(20-10-11-22-13-16-4-2-1-3-5-16)9-7-15-6-8-17-18(12-15)24-14-23-17/h1-9,12H,10-11,13-14H2,(H,20,21)/b9-7+
InChIKeyRZFBBVPYGOHSSD-VQHVLOKHSA-N
XLogP2.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
CID 175804582
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide (CID 99818521) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCOCc1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide?
The InChIKey is RZFBBVPYGOHSSD-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H19NO4/c21-19(20-10-11-22-13-16-4-2-1-3-5-16)9-7-15-6-8-17-18(12-15)24-14-23-17/h1-9,12H,10-11,13-14H2,(H,20,21)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide has a molecular weight of 325.36 g/mol, XLogP of 2.76, 7 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-(2-phenylmethoxyethyl)prop-2-enamide is sourced from PubChem (CID 99818521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).