N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide

C26H26N2O5 — CID 31929210

IUPACN-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C26H26N2O5/c29-25(11-4-14-27-26(30)23-10-6-16-31-23)28(15-5-9-20-7-2-1-3-8-20)21-12-13-22-24(19-21)33-18-17-32-22/h1-3,5-10,12-13,16,19H,4,11,14-15,17-18H2,(H,27,30)/b9-5+
InChIKeyFFZHEAIXMTZENY-WEVVVXLNSA-N
MW446.50 g/mol
LogP4.31
Rot. Bonds9

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

N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide (PubChem CID 31929210) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide
PubChem CID31929210
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C26H26N2O5/c29-25(11-4-14-27-26(30)23-10-6-16-31-23)28(15-5-9-20-7-2-1-3-8-20)21-12-13-22-24(19-21)33-18-17-32-22/h1-3,5-10,12-13,16,19H,4,11,14-15,17-18H2,(H,27,30)/b9-5+
InChIKeyFFZHEAIXMTZENY-WEVVVXLNSA-N
XLogP4.31
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-N-[(E)-3-phenylprop-2-enyl]prop-2-enamide
CID 18276874
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 18290678
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
CID 55668989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyridine-3-carboxamide
CID 55876252
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-carboxamide
CID 18204488
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)-2,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxamide
CID 55876253
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 39708384
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 24578458
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
N-[4-[benzyl(furan-2-ylmethyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 37429112
N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 42934368

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide (CID 31929210) is N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide is O=C(NCCCC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2)c1ccco1.
What is the InChIKey of N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is FFZHEAIXMTZENY-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-25(11-4-14-27-26(30)23-10-6-16-31-23)28(15-5-9-20-7-2-1-3-8-20)21-12-13-22-24(19-21)33-18-17-32-22/h1-3,5-10,12-13,16,19H,4,11,14-15,17-18H2,(H,27,30)/b9-5+.
What are the key properties of N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide?
N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 31929210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).