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

C20H20N2O4 — CID 9035778

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-14(22-19(23)10-8-15-5-3-2-4-6-15)20(24)21-12-16-7-9-17-18(11-16)26-13-25-17/h2-11,14H,12-13H2,1H3,(H,21,24)(H,22,23)/b10-8+/t14-/m0/s1
InChIKeyUFPCTOWKZPUUAL-PLWJUESGSA-N
MW352.39 g/mol
LogP2.25
Rot. Bonds6

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 9035778) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID9035778
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-14(22-19(23)10-8-15-5-3-2-4-6-15)20(24)21-12-16-7-9-17-18(11-16)26-13-25-17/h2-11,14H,12-13H2,1H3,(H,21,24)(H,22,23)/b10-8+/t14-/m0/s1
InChIKeyUFPCTOWKZPUUAL-PLWJUESGSA-N
XLogP2.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939855
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
N-[(6-methoxy-3-pyridinyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51306230
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 9035778) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is UFPCTOWKZPUUAL-PLWJUESGSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(22-19(23)10-8-15-5-3-2-4-6-15)20(24)21-12-16-7-9-17-18(11-16)26-13-25-17/h2-11,14H,12-13H2,1H3,(H,21,24)(H,22,23)/b10-8+/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 352.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9035778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).