(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide

C12H13NO3 — CID 70328335

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c1-2-3-12(14)13-7-9-4-5-10-11(6-9)16-8-15-10/h2-6H,7-8H2,1H3,(H,13,14)/b3-2+
InChIKeyMQFFZGNPMCAFBX-NSCUHMNNSA-N
MW219.24 g/mol
LogP1.61
Rot. Bonds3

About (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide (PubChem CID 70328335) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
PubChem CID70328335
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c1-2-3-12(14)13-7-9-4-5-10-11(6-9)16-8-15-10/h2-6H,7-8H2,1H3,(H,13,14)/b3-2+
InChIKeyMQFFZGNPMCAFBX-NSCUHMNNSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.61
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

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 134016693
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide (CID 70328335) is (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide is C/C=C/C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide?
The InChIKey is MQFFZGNPMCAFBX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-12(14)13-7-9-4-5-10-11(6-9)16-8-15-10/h2-6H,7-8H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide has a molecular weight of 219.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide is sourced from PubChem (CID 70328335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).