N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide

C16H22N2O3 — CID 6890470

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O3/c1-2-3-4-5-6-7-16(19)18-17-11-13-8-9-14-15(10-13)21-12-20-14/h8-11H,2-7,12H2,1H3,(H,18,19)/b17-11+
InChIKeyKMSVSLGYGPOVFS-GZTJUZNOSA-N
MW290.36 g/mol
LogP3.23
Rot. Bonds8

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide (PubChem CID 6890470) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
PubChem CID6890470
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O3/c1-2-3-4-5-6-7-16(19)18-17-11-13-8-9-14-15(10-13)21-12-20-14/h8-11H,2-7,12H2,1H3,(H,18,19)/b17-11+
InChIKeyKMSVSLGYGPOVFS-GZTJUZNOSA-N
XLogP3.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.23
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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Related Compounds

N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
CID 21231511
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
CID 45109635
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
CID 14149970
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-hydroxyphenyl)butanamide
CID 4239183
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide (CID 6890470) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide is CCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide?
The InChIKey is KMSVSLGYGPOVFS-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-4-5-6-7-16(19)18-17-11-13-8-9-14-15(10-13)21-12-20-14/h8-11H,2-7,12H2,1H3,(H,18,19)/b17-11+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide has a molecular weight of 290.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide is sourced from PubChem (CID 6890470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).