N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide

C23H36ClN3O3 — CID 51061058

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)26-25-19-20-16-17-21(24)22(18-20)27(29)30/h16-19H,2-15H2,1H3,(H,26,28)/b25-19+
InChIKeyXICXQZGTERMBNH-NCELDCMTSA-N
MW438.01 g/mol
LogP7.18
Rot. Bonds17

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide (PubChem CID 51061058) has the molecular formula C23H36ClN3O3 and a molecular weight of 438.01 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide
PubChem CID51061058
Molecular FormulaC23H36ClN3O3
Molecular Weight438.01 g/mol
Exact Mass437.24
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)26-25-19-20-16-17-21(24)22(18-20)27(29)30/h16-19H,2-15H2,1H3,(H,26,28)/b25-19+
InChIKeyXICXQZGTERMBNH-NCELDCMTSA-N
XLogP7.18
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 57.18
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': 'nitro_group', '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)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide (CID 51061058) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide?
The InChIKey is XICXQZGTERMBNH-NCELDCMTSA-N. The full InChI is InChI=1S/C23H36ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)26-25-19-20-16-17-21(24)22(18-20)27(29)30/h16-19H,2-15H2,1H3,(H,26,28)/b25-19+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide has a molecular weight of 438.01 g/mol, XLogP of 7.18, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]hexadecanamide is sourced from PubChem (CID 51061058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).