2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide

C19H18Cl3N3O — CID 55766373

IUPAC2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H18Cl3N3O/c1-3-25(12(2)14-6-4-13(10-23)5-7-14)11-19(26)24-18-9-16(21)15(20)8-17(18)22/h4-9,12H,3,11H2,1-2H3,(H,24,26)
InChIKeyDOHSKLMCZNYLHS-UHFFFAOYSA-N
MW410.73 g/mol
LogP5.54
Rot. Bonds6

About 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide

2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 55766373) has the molecular formula C19H18Cl3N3O and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID55766373
Molecular FormulaC19H18Cl3N3O
Molecular Weight410.73 g/mol
Exact Mass409.05
IUPAC Name2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H18Cl3N3O/c1-3-25(12(2)14-6-4-13(10-23)5-7-14)11-19(26)24-18-9-16(21)15(20)8-17(18)22/h4-9,12H,3,11H2,1-2H3,(H,24,26)
InChIKeyDOHSKLMCZNYLHS-UHFFFAOYSA-N
XLogP5.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]acetamide
CID 55838949
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
CID 55592511
N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
CID 81079180
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
N-(5-chloro-2-cyanophenyl)-2-[cyclopropylmethyl(1-phenylethyl)amino]acetamide
CID 86876459
N-(5-acetamido-2-methoxyphenyl)-2-[1-(3,4-dichlorophenyl)ethyl-propylamino]acetamide
CID 55837566

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide (CID 55766373) is 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide is CCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is DOHSKLMCZNYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O/c1-3-25(12(2)14-6-4-13(10-23)5-7-14)11-19(26)24-18-9-16(21)15(20)8-17(18)22/h4-9,12H,3,11H2,1-2H3,(H,24,26).
What are the key properties of 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide?
2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 410.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 55766373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).