N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide

C18H19N3O4 — CID 6892911

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19N3O4/c1-23-15-5-3-14(4-6-15)19-12-18(22)21-20-11-13-2-7-16-17(10-13)25-9-8-24-16/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)/b20-11+
InChIKeyVMRMKPQSNYOUMW-RGVLZGJSSA-N
MW341.37 g/mol
LogP2.03
Rot. Bonds6

About N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide

N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide (PubChem CID 6892911) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide
PubChem CID6892911
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19N3O4/c1-23-15-5-3-14(4-6-15)19-12-18(22)21-20-11-13-2-7-16-17(10-13)25-9-8-24-16/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)/b20-11+
InChIKeyVMRMKPQSNYOUMW-RGVLZGJSSA-N
XLogP2.03
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide (CID 6892911) is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide is COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide?
The InChIKey is VMRMKPQSNYOUMW-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-23-15-5-3-14(4-6-15)19-12-18(22)21-20-11-13-2-7-16-17(10-13)25-9-8-24-16/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide?
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide has a molecular weight of 341.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-methoxyanilino)acetamide is sourced from PubChem (CID 6892911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).