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

C14H17NO3 — CID 113220566

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO3/c1-9(2)6-14(16)15-10(3)11-4-5-12-13(7-11)18-8-17-12/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyCOEXQBDDOLLTBW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.56
Rot. Bonds3

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide (PubChem CID 113220566) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
PubChem CID113220566
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO3/c1-9(2)6-14(16)15-10(3)11-4-5-12-13(7-11)18-8-17-12/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyCOEXQBDDOLLTBW-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.56
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

(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56507494
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide (CID 113220566) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide?
The InChIKey is COEXQBDDOLLTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)6-14(16)15-10(3)11-4-5-12-13(7-11)18-8-17-12/h4-7,10H,8H2,1-3H3,(H,15,16).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide is sourced from PubChem (CID 113220566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).