N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide

C17H16N2O4 — CID 135817226

IUPACN-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1O
InChIInChI=1S/C17H16N2O4/c1-2-13(12-5-3-4-6-14(12)20)18-19-17(21)11-7-8-15-16(9-11)23-10-22-15/h3-9,20H,2,10H2,1H3,(H,19,21)/b18-13-
InChIKeyMBDVATPGXPZWEE-AQTBWJFISA-N
MW312.32 g/mol
LogP2.66
Rot. Bonds4

About N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135817226) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135817226
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC NameN-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1O
InChIInChI=1S/C17H16N2O4/c1-2-13(12-5-3-4-6-14(12)20)18-19-17(21)11-7-8-15-16(9-11)23-10-22-15/h3-9,20H,2,10H2,1H3,(H,19,21)/b18-13-
InChIKeyMBDVATPGXPZWEE-AQTBWJFISA-N
XLogP2.66
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135817226) is N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide is CC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1O.
What is the InChIKey of N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBDVATPGXPZWEE-AQTBWJFISA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-13(12-5-3-4-6-14(12)20)18-19-17(21)11-7-8-15-16(9-11)23-10-22-15/h3-9,20H,2,10H2,1H3,(H,19,21)/b18-13-.
What are the key properties of N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135817226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).