(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide

C20H21NO3 — CID 9297361

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-3-17(16-8-4-14(2)5-9-16)21-20(22)11-7-15-6-10-18-19(12-15)24-13-23-18/h4-12,17H,3,13H2,1-2H3,(H,21,22)/b11-7+/t17-/m0/s1
InChIKeyRHVIDIWFRYPSSE-ZBZNSMLMSA-N
MW323.39 g/mol
LogP4.00
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide (PubChem CID 9297361) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
PubChem CID9297361
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
SMILESCC[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-3-17(16-8-4-14(2)5-9-16)21-20(22)11-7-15-6-10-18-19(12-15)24-13-23-18/h4-12,17H,3,13H2,1-2H3,(H,21,22)/b11-7+/t17-/m0/s1
InChIKeyRHVIDIWFRYPSSE-ZBZNSMLMSA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144488
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide
CID 92653611
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
CID 115647253
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide (CID 9297361) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide is CC[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide?
The InChIKey is RHVIDIWFRYPSSE-ZBZNSMLMSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-17(16-8-4-14(2)5-9-16)21-20(22)11-7-15-6-10-18-19(12-15)24-13-23-18/h4-12,17H,3,13H2,1-2H3,(H,21,22)/b11-7+/t17-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide has a molecular weight of 323.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide is sourced from PubChem (CID 9297361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).