(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide

C16H19NO3 — CID 692702

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+
InChIKeyHEVXIAMRBRLSEJ-VQHVLOKHSA-N
MW273.33 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide (PubChem CID 692702) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
PubChem CID692702
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+
InChIKeyHEVXIAMRBRLSEJ-VQHVLOKHSA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.88
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)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
CID 90633289
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 38022111
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen
CID 160833864
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide (CID 692702) is (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide?
The InChIKey is HEVXIAMRBRLSEJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide has a molecular weight of 273.33 g/mol, XLogP of 2.88, 3 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-cyclohexylprop-2-enamide is sourced from PubChem (CID 692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).