(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide

C16H17NO3 — CID 115647253

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
SMILESC#CCC(CC)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-3-5-13(4-2)17-16(18)9-7-12-6-8-14-15(10-12)20-11-19-14/h1,6-10,13H,4-5,11H2,2H3,(H,17,18)/b9-7+
InChIKeyBFDXXPYIILELRW-VQHVLOKHSA-N
MW271.32 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide (PubChem CID 115647253) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
PubChem CID115647253
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
SMILESC#CCC(CC)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-3-5-13(4-2)17-16(18)9-7-12-6-8-14-15(10-12)20-11-19-14/h1,6-10,13H,4-5,11H2,2H3,(H,17,18)/b9-7+
InChIKeyBFDXXPYIILELRW-VQHVLOKHSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
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-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
CID 139214106
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide (CID 115647253) is (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide is C#CCC(CC)NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide?
The InChIKey is BFDXXPYIILELRW-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-5-13(4-2)17-16(18)9-7-12-6-8-14-15(10-12)20-11-19-14/h1,6-10,13H,4-5,11H2,2H3,(H,17,18)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide has a molecular weight of 271.32 g/mol, XLogP of 2.35, 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-hex-5-yn-3-ylprop-2-enamide is sourced from PubChem (CID 115647253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).