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

C20H21NO3 — CID 72688716

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)cc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO3/c1-13-8-14(2)10-17(9-13)15(3)21-20(22)7-5-16-4-6-18-19(11-16)24-12-23-18/h4-11,15H,12H2,1-3H3,(H,21,22)
InChIKeyDMQGMYDEBDZZKJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.92
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 72688716) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID72688716
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)cc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO3/c1-13-8-14(2)10-17(9-13)15(3)21-20(22)7-5-16-4-6-18-19(11-16)24-12-23-18/h4-11,15H,12H2,1-3H3,(H,21,22)
InChIKeyDMQGMYDEBDZZKJ-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.92
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-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040641
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294
3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55748373
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 99997190
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide (CID 72688716) is 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide is Cc1cc(C)cc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is DMQGMYDEBDZZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-8-14(2)10-17(9-13)15(3)21-20(22)7-5-16-4-6-18-19(11-16)24-12-23-18/h4-11,15H,12H2,1-3H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 323.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 72688716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).