N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide

C16H14N2O4 — CID 825541

IUPACN-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(C=Cc1ccco1)=NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4/c1-11(4-6-13-3-2-8-20-13)17-18-16(19)12-5-7-14-15(9-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLBZNZVXZFGHSKJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.83
Rot. Bonds4

About N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide

N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 825541) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID825541
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(C=Cc1ccco1)=NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4/c1-11(4-6-13-3-2-8-20-13)17-18-16(19)12-5-7-14-15(9-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLBZNZVXZFGHSKJ-UHFFFAOYSA-N
XLogP2.83
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.83
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-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
N-[2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3716256
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide (CID 825541) is N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide is CC(C=Cc1ccco1)=NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LBZNZVXZFGHSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(4-6-13-3-2-8-20-13)17-18-16(19)12-5-7-14-15(9-12)22-10-21-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 825541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).