(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide

C17H21NO3 — CID 91815978

IUPAC(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCC2OCCOC2C1
InChIInChI=1S/C17H21NO3/c19-17(9-6-13-4-2-1-3-5-13)18-14-7-8-15-16(12-14)21-11-10-20-15/h1-6,9,14-16H,7-8,10-12H2,(H,18,19)/b9-6+
InChIKeyRHZMFBSJSOWWOP-RMKNXTFCSA-N
MW287.36 g/mol
LogP2.15
Rot. Bonds3

About (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide

(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide (PubChem CID 91815978) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
PubChem CID91815978
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCC2OCCOC2C1
InChIInChI=1S/C17H21NO3/c19-17(9-6-13-4-2-1-3-5-13)18-14-7-8-15-16(12-14)21-11-10-20-15/h1-6,9,14-16H,7-8,10-12H2,(H,18,19)/b9-6+
InChIKeyRHZMFBSJSOWWOP-RMKNXTFCSA-N
XLogP2.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.15
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-(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
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
(E)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566021
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
CID 124892081
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]pyridine-4-carboxamide
CID 124760013

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide (CID 91815978) is (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC1CCC2OCCOC2C1.
What is the InChIKey of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide?
The InChIKey is RHZMFBSJSOWWOP-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(9-6-13-4-2-1-3-5-13)18-14-7-8-15-16(12-14)21-11-10-20-15/h1-6,9,14-16H,7-8,10-12H2,(H,18,19)/b9-6+.
What are the key properties of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide?
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide has a molecular weight of 287.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 91815978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).