N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide

C26H42N2O2 — CID 51061289

IUPACN-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)CCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C26H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-23-24-18-20-25(21-19-24)30-22-4-2/h4,18-21,23H,2-3,5-17,22H2,1H3,(H,28,29)/b27-23+
InChIKeyKRVFFVMYXYWCQE-SLEBQGDGSA-N
MW414.63 g/mol
LogP7.18
Rot. Bonds19

About N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide

N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide (PubChem CID 51061289) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide.

Molecular Properties

Compound NameN-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide
PubChem CID51061289
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC NameN-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide
SMILESC=CCOc1ccc(/C=N/NC(=O)CCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C26H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-23-24-18-20-25(21-19-24)30-22-4-2/h4,18-21,23H,2-3,5-17,22H2,1H3,(H,28,29)/b27-23+
InChIKeyKRVFFVMYXYWCQE-SLEBQGDGSA-N
XLogP7.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
N-butyl-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989325
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563
N-[(4-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 3861652
2-hydroxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5333365
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 75087369
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]octadecanamide
CID 3709189
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 45054424

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide?
The IUPAC name of N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide (CID 51061289) is N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide.
What is the SMILES notation for N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide?
The canonical SMILES for N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide is C=CCOc1ccc(/C=N/NC(=O)CCCCCCCCCCCCCCC)cc1.
What is the InChIKey of N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide?
The InChIKey is KRVFFVMYXYWCQE-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)28-27-23-24-18-20-25(21-19-24)30-22-4-2/h4,18-21,23H,2-3,5-17,22H2,1H3,(H,28,29)/b27-23+.
What are the key properties of N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide?
N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide has a molecular weight of 414.63 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]hexadecanamide is sourced from PubChem (CID 51061289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).