N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide

C20H21N3O4 — CID 6875522

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21N3O4/c1-13-3-4-14(2)16(9-13)22-19(24)7-8-20(25)23-21-11-15-5-6-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,24)(H,23,25)/b21-11+
InChIKeyUWPCABJVZGSVSG-SRZZPIQSSA-N
MW367.41 g/mol
LogP2.90
Rot. Bonds6

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 6875522) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide
PubChem CID6875522
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21N3O4/c1-13-3-4-14(2)16(9-13)22-19(24)7-8-20(25)23-21-11-15-5-6-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,24)(H,23,25)/b21-11+
InChIKeyUWPCABJVZGSVSG-SRZZPIQSSA-N
XLogP2.90
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide (CID 6875522) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The InChIKey is UWPCABJVZGSVSG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-3-4-14(2)16(9-13)22-19(24)7-8-20(25)23-21-11-15-5-6-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,24)(H,23,25)/b21-11+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 367.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 6875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).