N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide

C16H22N4O4 — CID 5407046

IUPACN-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCN(C)CC2)cc2c1OCO2
InChIInChI=1S/C16H22N4O4/c1-19-3-5-20(6-4-19)10-15(21)18-17-9-12-7-13(22-2)16-14(8-12)23-11-24-16/h7-9H,3-6,10-11H2,1-2H3,(H,18,21)/b17-9-
InChIKeyDKKJHGIEBJWVLI-MFOYZWKCSA-N
MW334.38 g/mol
LogP0.12
Rot. Bonds5

About N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide

N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 5407046) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID5407046
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC NameN-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCN(C)CC2)cc2c1OCO2
InChIInChI=1S/C16H22N4O4/c1-19-3-5-20(6-4-19)10-15(21)18-17-9-12-7-13(22-2)16-14(8-12)23-11-24-16/h7-9H,3-6,10-11H2,1-2H3,(H,18,21)/b17-9-
InChIKeyDKKJHGIEBJWVLI-MFOYZWKCSA-N
XLogP0.12
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide (CID 5407046) is N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide is COc1cc(/C=N\NC(=O)CN2CCN(C)CC2)cc2c1OCO2.
What is the InChIKey of N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is DKKJHGIEBJWVLI-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-19-3-5-20(6-4-19)10-15(21)18-17-9-12-7-13(22-2)16-14(8-12)23-11-24-16/h7-9H,3-6,10-11H2,1-2H3,(H,18,21)/b17-9-.
What are the key properties of N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 334.38 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 5407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).