N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide

C18H17N3O4 — CID 5333619

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c22-17(20-14-4-2-1-3-5-14)8-9-18(23)21-19-11-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,20,22)(H,21,23)/b19-11+
InChIKeySQFUBVKQQKKJFV-YBFXNURJSA-N
MW339.35 g/mol
LogP2.28
Rot. Bonds6

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide (PubChem CID 5333619) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
PubChem CID5333619
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
SMILESO=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c22-17(20-14-4-2-1-3-5-14)8-9-18(23)21-19-11-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,20,22)(H,21,23)/b19-11+
InChIKeySQFUBVKQQKKJFV-YBFXNURJSA-N
XLogP2.28
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.28
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-phenylbutanediamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide (CID 5333619) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide is O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide?
The InChIKey is SQFUBVKQQKKJFV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17(20-14-4-2-1-3-5-14)8-9-18(23)21-19-11-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,20,22)(H,21,23)/b19-11+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide has a molecular weight of 339.35 g/mol, XLogP of 2.28, 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-phenylbutanediamide is sourced from PubChem (CID 5333619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).