N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide

C16H20N2O4 — CID 74629544

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4/c1-11(2)16(20)18-8-7-17-15(19)6-4-12-3-5-13-14(9-12)22-10-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeySIEAYBWSFFDYJG-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.32
Rot. Bonds6

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

N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide (PubChem CID 74629544) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
PubChem CID74629544
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4/c1-11(2)16(20)18-8-7-17-15(19)6-4-12-3-5-13-14(9-12)22-10-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeySIEAYBWSFFDYJG-UHFFFAOYSA-N
XLogP1.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide (CID 74629544) is N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The InChIKey is SIEAYBWSFFDYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(2)16(20)18-8-7-17-15(19)6-4-12-3-5-13-14(9-12)22-10-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide has a molecular weight of 304.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 74629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).