N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide

C15H19Cl3N2O2 — CID 4050988

IUPACN-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCCC(CCC)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3N2O2/c1-3-5-10(6-4-2)19-20-15(21)9-22-14-8-12(17)11(16)7-13(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyBBZFVFJVFCGLGT-UHFFFAOYSA-N
MW365.69 g/mol
LogP5.10
Rot. Bonds8

About N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide

N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 4050988) has the molecular formula C15H19Cl3N2O2 and a molecular weight of 365.69 g/mol. Its IUPAC name is N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID4050988
Molecular FormulaC15H19Cl3N2O2
Molecular Weight365.69 g/mol
Exact Mass364.05
IUPAC NameN-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCCC(CCC)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3N2O2/c1-3-5-10(6-4-2)19-20-15(21)9-22-14-8-12(17)11(16)7-13(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyBBZFVFJVFCGLGT-UHFFFAOYSA-N
XLogP5.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-[(E)-1-(4-chlorophenyl)propylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6018865
N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685147
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3694594
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide
CID 54785679
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
N-[(E)-1-phenylpropan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685205
2-(2-cyanophenoxy)-N-(heptan-4-ylideneamino)acetamide
CID 9467595
N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6048682
2-(2-chlorophenoxy)-N-[(Z)-pentan-2-ylideneamino]acetamide
CID 9315307
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055

Frequently Asked Questions

What is the IUPAC name of N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide (CID 4050988) is N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide is CCCC(CCC)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is BBZFVFJVFCGLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O2/c1-3-5-10(6-4-2)19-20-15(21)9-22-14-8-12(17)11(16)7-13(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 365.69 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 4050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).