[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C17H20Cl3NO4 — CID 23825650

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CCCCCC1
InChIInChI=1S/C17H20Cl3NO4/c18-12-7-14(20)15(8-13(12)19)24-10-17(23)25-9-16(22)21-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,21,22)
InChIKeyWXWPYPCROAWAMT-UHFFFAOYSA-N
MW408.71 g/mol
LogP4.41
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 23825650) has the molecular formula C17H20Cl3NO4 and a molecular weight of 408.71 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID23825650
Molecular FormulaC17H20Cl3NO4
Molecular Weight408.71 g/mol
Exact Mass407.05
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CCCCCC1
InChIInChI=1S/C17H20Cl3NO4/c18-12-7-14(20)15(8-13(12)19)24-10-17(23)25-9-16(22)21-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,21,22)
InChIKeyWXWPYPCROAWAMT-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3970402
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 4516239
N-(2-hydroxycyclohexyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 62367000
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732
N-cyclopentyl-2-(2,5-dichlorophenoxy)acetamide
CID 841562
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2432962
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732373

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 23825650) is [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is WXWPYPCROAWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3NO4/c18-12-7-14(20)15(8-13(12)19)24-10-17(23)25-9-16(22)21-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,21,22).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 408.71 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 23825650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).