N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O4 — CID 171980589

IUPACN-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(/C=C/C=N/NC(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C17H16N2O4/c1-12-8-9-13(22-12)5-4-10-18-19-17(20)16-11-21-14-6-2-3-7-15(14)23-16/h2-10,16H,11H2,1H3,(H,19,20)/b5-4+,18-10+
InChIKeySXYSWPVCOLYMFS-NBGMOQMUSA-N
MW312.33 g/mol
LogP2.54
Rot. Bonds4

About N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 171980589) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID171980589
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(/C=C/C=N/NC(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C17H16N2O4/c1-12-8-9-13(22-12)5-4-10-18-19-17(20)16-11-21-14-6-2-3-7-15(14)23-16/h2-10,16H,11H2,1H3,(H,19,20)/b5-4+,18-10+
InChIKeySXYSWPVCOLYMFS-NBGMOQMUSA-N
XLogP2.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391780
(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 171980589) is N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(/C=C/C=N/NC(=O)C2COc3ccccc3O2)o1.
What is the InChIKey of N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SXYSWPVCOLYMFS-NBGMOQMUSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-12-8-9-13(22-12)5-4-10-18-19-17(20)16-11-21-14-6-2-3-7-15(14)23-16/h2-10,16H,11H2,1H3,(H,19,20)/b5-4+,18-10+.
What are the key properties of N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 171980589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).