N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide

C26H42N2O3 — CID 3845709

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-21-23-18-19-24-25(20-23)31-22-30-24/h18-21H,2-17,22H2,1H3,(H,28,29)
InChIKeyGZBAOAFGVHHUMC-UHFFFAOYSA-N
MW430.63 g/mol
LogP7.13
Rot. Bonds18

About N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide (PubChem CID 3845709) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
PubChem CID3845709
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-21-23-18-19-24-25(20-23)31-22-30-24/h18-21H,2-17,22H2,1H3,(H,28,29)
InChIKeyGZBAOAFGVHHUMC-UHFFFAOYSA-N
XLogP7.13
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.13
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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
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-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide (CID 3845709) is N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide?
The InChIKey is GZBAOAFGVHHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-21-23-18-19-24-25(20-23)31-22-30-24/h18-21H,2-17,22H2,1H3,(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide has a molecular weight of 430.63 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide is sourced from PubChem (CID 3845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).