N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C20H20N2O4 — CID 9314637

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C(/C=C/c1ccccc1)NCCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c23-19(9-7-15-4-2-1-3-5-15)21-11-10-20(24)22-13-16-6-8-17-18(12-16)26-14-25-17/h1-9,12H,10-11,13-14H2,(H,21,23)(H,22,24)/b9-7+
InChIKeyNJMHVVHVJBHPDX-VQHVLOKHSA-N
MW352.39 g/mol
LogP2.25
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 9314637) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID9314637
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C(/C=C/c1ccccc1)NCCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c23-19(9-7-15-4-2-1-3-5-15)21-11-10-20(24)22-13-16-6-8-17-18(12-16)26-14-25-17/h1-9,12H,10-11,13-14H2,(H,21,23)(H,22,24)/b9-7+
InChIKeyNJMHVVHVJBHPDX-VQHVLOKHSA-N
XLogP2.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939855
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401471
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)butanediamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide
CID 161174219

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 9314637) is N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is O=C(/C=C/c1ccccc1)NCCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is NJMHVVHVJBHPDX-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19(9-7-15-4-2-1-3-5-15)21-11-10-20(24)22-13-16-6-8-17-18(12-16)26-14-25-17/h1-9,12H,10-11,13-14H2,(H,21,23)(H,22,24)/b9-7+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 352.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9314637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).