N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide

C23H36Cl4N2O — CID 3465119

IUPACN-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H36Cl4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(30)29-22(23(25,26)27)28-20-17-15-19(24)16-18-20/h15-18,22,28H,2-14H2,1H3,(H,29,30)
InChIKeyDQORMZLPJIQQCP-UHFFFAOYSA-N
MW498.37 g/mol
LogP8.66
Rot. Bonds16

About N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide

N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide (PubChem CID 3465119) has the molecular formula C23H36Cl4N2O and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
PubChem CID3465119
Molecular FormulaC23H36Cl4N2O
Molecular Weight498.37 g/mol
Exact Mass496.16
IUPAC NameN-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H36Cl4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(30)29-22(23(25,26)27)28-20-17-15-19(24)16-18-20/h15-18,22,28H,2-14H2,1H3,(H,29,30)
InChIKeyDQORMZLPJIQQCP-UHFFFAOYSA-N
XLogP8.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
CID 3628002
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide
CID 98129817
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide (CID 3465119) is N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide is CCCCCCCCCCCCCCC(=O)NC(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide?
The InChIKey is DQORMZLPJIQQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(30)29-22(23(25,26)27)28-20-17-15-19(24)16-18-20/h15-18,22,28H,2-14H2,1H3,(H,29,30).
What are the key properties of N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide?
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide has a molecular weight of 498.37 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide is sourced from PubChem (CID 3465119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).