N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide

C16H14N2O3 — CID 6864753

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O3/c19-16(9-12-4-2-1-3-5-12)18-17-10-13-6-7-14-15(8-13)21-11-20-14/h1-8,10H,9,11H2,(H,18,19)/b17-10+
InChIKeyBUJADRAIFAJMLJ-LICLKQGHSA-N
MW282.30 g/mol
LogP2.11
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide (PubChem CID 6864753) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
PubChem CID6864753
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O3/c19-16(9-12-4-2-1-3-5-12)18-17-10-13-6-7-14-15(8-13)21-11-20-14/h1-8,10H,9,11H2,(H,18,19)/b17-10+
InChIKeyBUJADRAIFAJMLJ-LICLKQGHSA-N
XLogP2.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide (CID 6864753) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide is O=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide?
The InChIKey is BUJADRAIFAJMLJ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-16(9-12-4-2-1-3-5-12)18-17-10-13-6-7-14-15(8-13)21-11-20-14/h1-8,10H,9,11H2,(H,18,19)/b17-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide has a molecular weight of 282.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide is sourced from PubChem (CID 6864753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).