N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N4O3 — CID 42912500

IUPACN-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)C2COc3ccccc3O2)cc(C#N)n1C
InChIInChI=1S/C17H16N4O3/c1-11-12(7-13(8-18)21(11)2)9-19-20-17(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-7,9,16H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyCHGFWDOHNGZARQ-DJKKODMXSA-N
MW324.34 g/mol
LogP1.50
Rot. Bonds3

About N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42912500) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42912500
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)C2COc3ccccc3O2)cc(C#N)n1C
InChIInChI=1S/C17H16N4O3/c1-11-12(7-13(8-18)21(11)2)9-19-20-17(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-7,9,16H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyCHGFWDOHNGZARQ-DJKKODMXSA-N
XLogP1.50
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3430156
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5039465
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331414
(3R)-N-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9143527
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42912500) is N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1c(/C=N/NC(=O)C2COc3ccccc3O2)cc(C#N)n1C.
What is the InChIKey of N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CHGFWDOHNGZARQ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-12(7-13(8-18)21(11)2)9-19-20-17(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-7,9,16H,10H2,1-2H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42912500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).