2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

C21H19N3O3 — CID 46496243

IUPAC2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1
InChIInChI=1S/C21H19N3O3/c1-14-6-3-4-9-19(14)21(26)23-17-8-5-7-16(12-17)20(25)24-22-13-18-11-10-15(2)27-18/h3-13H,1-2H3,(H,23,26)(H,24,25)/b22-13+
InChIKeyYIUDGJVTAWJQEJ-LPYMAVHISA-N
MW361.40 g/mol
LogP3.91
Rot. Bonds5

About 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496243) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496243
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1
InChIInChI=1S/C21H19N3O3/c1-14-6-3-4-9-19(14)21(26)23-17-8-5-7-16(12-17)20(25)24-22-13-18-11-10-15(2)27-18/h3-13H,1-2H3,(H,23,26)(H,24,25)/b22-13+
InChIKeyYIUDGJVTAWJQEJ-LPYMAVHISA-N
XLogP3.91
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (CID 46496243) is 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1.
What is the InChIKey of 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is YIUDGJVTAWJQEJ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-6-3-4-9-19(14)21(26)23-17-8-5-7-16(12-17)20(25)24-22-13-18-11-10-15(2)27-18/h3-13H,1-2H3,(H,23,26)(H,24,25)/b22-13+.
What are the key properties of 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 361.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).