N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide

C17H17N3O3 — CID 5405104

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O3/c1-12-4-2-3-5-14(12)18-10-17(21)20-19-9-13-6-7-15-16(8-13)23-11-22-15/h2-9,18H,10-11H2,1H3,(H,20,21)/b19-9-
InChIKeyFSCHRJLAHMPTIE-OCKHKDLRSA-N
MW311.34 g/mol
LogP2.29
Rot. Bonds5

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide (PubChem CID 5405104) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide
PubChem CID5405104
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O3/c1-12-4-2-3-5-14(12)18-10-17(21)20-19-9-13-6-7-15-16(8-13)23-11-22-15/h2-9,18H,10-11H2,1H3,(H,20,21)/b19-9-
InChIKeyFSCHRJLAHMPTIE-OCKHKDLRSA-N
XLogP2.29
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.29
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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide (CID 5405104) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide is Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide?
The InChIKey is FSCHRJLAHMPTIE-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-4-2-3-5-14(12)18-10-17(21)20-19-9-13-6-7-15-16(8-13)23-11-22-15/h2-9,18H,10-11H2,1H3,(H,20,21)/b19-9-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide has a molecular weight of 311.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-methylanilino)acetamide is sourced from PubChem (CID 5405104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).