N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide

C18H15Cl3N2O2 — CID 7832719

IUPACN-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H15Cl3N2O2/c1-12-3-5-13(6-4-12)23(8-2-7-22)18(24)11-25-17-10-15(20)14(19)9-16(17)21/h3-6,9-10H,2,8,11H2,1H3
InChIKeyFOIFLBBCVUJNTC-UHFFFAOYSA-N
MW397.69 g/mol
LogP5.28
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 7832719) has the molecular formula C18H15Cl3N2O2 and a molecular weight of 397.69 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID7832719
Molecular FormulaC18H15Cl3N2O2
Molecular Weight397.69 g/mol
Exact Mass396.02
IUPAC NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H15Cl3N2O2/c1-12-3-5-13(6-4-12)23(8-2-7-22)18(24)11-25-17-10-15(20)14(19)9-16(17)21/h3-6,9-10H,2,8,11H2,1H3
InChIKeyFOIFLBBCVUJNTC-UHFFFAOYSA-N
XLogP5.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2534824
2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24569443
2-(2-bromo-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 4844962
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
2-(2-acetyl-4-fluorophenoxy)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 112818988
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
CID 27316862
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 7832719) is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide is Cc1ccc(N(CCC#N)C(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is FOIFLBBCVUJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2/c1-12-3-5-13(6-4-12)23(8-2-7-22)18(24)11-25-17-10-15(20)14(19)9-16(17)21/h3-6,9-10H,2,8,11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 397.69 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 7832719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).