N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide

C28H47Cl3N2O — CID 98390265

IUPACN-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C28H47Cl3N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(28(29,30)31)32-25-21-20-23(2)22-24(25)3/h20-22,27,32H,4-19H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyOCLQXWGZBODCBO-HHHXNRCGSA-N
MW534.06 g/mol
LogP9.79
Rot. Bonds19

About N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide

N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide (PubChem CID 98390265) has the molecular formula C28H47Cl3N2O and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
PubChem CID98390265
Molecular FormulaC28H47Cl3N2O
Molecular Weight534.06 g/mol
Exact Mass532.28
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C28H47Cl3N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(28(29,30)31)32-25-21-20-23(2)22-24(25)3/h20-22,27,32H,4-19H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyOCLQXWGZBODCBO-HHHXNRCGSA-N
XLogP9.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 59.79
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-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
CID 5184209
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
CID 3628002
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide (CID 98390265) is N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide?
The InChIKey is OCLQXWGZBODCBO-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H47Cl3N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(28(29,30)31)32-25-21-20-23(2)22-24(25)3/h20-22,27,32H,4-19H2,1-3H3,(H,33,34)/t27-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide?
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide has a molecular weight of 534.06 g/mol, XLogP of 9.79, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide is sourced from PubChem (CID 98390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).