N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide

C16H21BrN2O3 — CID 5332670

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H21BrN2O3/c1-2-3-4-5-6-7-16(20)19-18-10-12-8-14-15(9-13(12)17)22-11-21-14/h8-10H,2-7,11H2,1H3,(H,19,20)/b18-10+
InChIKeyQWXGCTSZZWTNEE-VCHYOVAHSA-N
MW369.26 g/mol
LogP3.99
Rot. Bonds8

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide (PubChem CID 5332670) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide
PubChem CID5332670
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H21BrN2O3/c1-2-3-4-5-6-7-16(20)19-18-10-12-8-14-15(9-13(12)17)22-11-21-14/h8-10H,2-7,11H2,1H3,(H,19,20)/b18-10+
InChIKeyQWXGCTSZZWTNEE-VCHYOVAHSA-N
XLogP3.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide (CID 5332670) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide is CCCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide?
The InChIKey is QWXGCTSZZWTNEE-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-3-4-5-6-7-16(20)19-18-10-12-8-14-15(9-13(12)17)22-11-21-14/h8-10H,2-7,11H2,1H3,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide has a molecular weight of 369.26 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]octanamide is sourced from PubChem (CID 5332670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).