N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide

C17H19N3O3 — CID 4164018

IUPACN-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccco2)c1C
InChIInChI=1S/C17H19N3O3/c1-12-5-3-7-15(13(12)2)19-16(21)8-9-17(22)20-18-11-14-6-4-10-23-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyLYBVTAQFLVUWPQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.77
Rot. Bonds6

About N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide

N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide (PubChem CID 4164018) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
PubChem CID4164018
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccco2)c1C
InChIInChI=1S/C17H19N3O3/c1-12-5-3-7-15(13(12)2)19-16(21)8-9-17(22)20-18-11-14-6-4-10-23-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyLYBVTAQFLVUWPQ-UHFFFAOYSA-N
XLogP2.77
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)oxamide
CID 5050172
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
N,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-4-(furan-2-yl)-4-oxobutanamide
CID 110389902
N-(4-ethoxyphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3584762
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 25493927
(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
CID 45050499
N-(2,3-dimethylphenyl)-2-[2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135521236
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide (CID 4164018) is N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide is Cc1cccc(NC(=O)CCC(=O)NN=Cc2ccco2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide?
The InChIKey is LYBVTAQFLVUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-5-3-7-15(13(12)2)19-16(21)8-9-17(22)20-18-11-14-6-4-10-23-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide?
N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide has a molecular weight of 313.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide is sourced from PubChem (CID 4164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).