2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide

C26H33N3O3 — CID 78826278

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(NC(=O)CN(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H33N3O3/c1-2-28-15-12-22(13-16-28)27-26(30)20-29(14-6-9-21-7-4-3-5-8-21)23-10-11-24-25(19-23)32-18-17-31-24/h3-11,19,22H,2,12-18,20H2,1H3,(H,27,30)/b9-6+
InChIKeyBOTHZTIASNFEAM-RMKNXTFCSA-N
MW435.57 g/mol
LogP3.58
Rot. Bonds8

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 78826278) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide
PubChem CID78826278
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(NC(=O)CN(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H33N3O3/c1-2-28-15-12-22(13-16-28)27-26(30)20-29(14-6-9-21-7-4-3-5-8-21)23-10-11-24-25(19-23)32-18-17-31-24/h3-11,19,22H,2,12-18,20H2,1H3,(H,27,30)/b9-6+
InChIKeyBOTHZTIASNFEAM-RMKNXTFCSA-N
XLogP3.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 78825203
2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-methoxypropan-2-yl)acetamide
CID 78826280
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 18290678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-carboxamide
CID 18204488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxamide
CID 55876253
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 43024892
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylpropanamide
CID 113132978
2-(5-bromo-2-oxo-1-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 55391543
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyridine-3-carboxamide
CID 55876252
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide (CID 78826278) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide is CCN1CCC(NC(=O)CN(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The InChIKey is BOTHZTIASNFEAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-28-15-12-22(13-16-28)27-26(30)20-29(14-6-9-21-7-4-3-5-8-21)23-10-11-24-25(19-23)32-18-17-31-24/h3-11,19,22H,2,12-18,20H2,1H3,(H,27,30)/b9-6+.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 78826278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).