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

C24H39Cl3N2O — CID 4143812

IUPACN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C24H39Cl3N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22(30)29-23(24(25,26)27)28-21-18-16-15-17-20(21)2/h15-18,23,28H,3-14,19H2,1-2H3,(H,29,30)
InChIKeyZWTWSFUABDTJRV-UHFFFAOYSA-N
MW477.95 g/mol
LogP8.31
Rot. Bonds16

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

N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide (PubChem CID 4143812) has the molecular formula C24H39Cl3N2O and a molecular weight of 477.95 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
PubChem CID4143812
Molecular FormulaC24H39Cl3N2O
Molecular Weight477.95 g/mol
Exact Mass476.21
IUPAC NameN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C24H39Cl3N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22(30)29-23(24(25,26)27)28-21-18-16-15-17-20(21)2/h15-18,23,28H,3-14,19H2,1-2H3,(H,29,30)
InChIKeyZWTWSFUABDTJRV-UHFFFAOYSA-N
XLogP8.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 58.31
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]butanamide
CID 5184209
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
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-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
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-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[2,2,2-trichloro-1-[5-chloro-2-(trifluoromethyl)anilino]ethyl]hexanamide
CID 3628002

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide (CID 4143812) is N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide is CCCCCCCCCCCCCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide?
The InChIKey is ZWTWSFUABDTJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl3N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22(30)29-23(24(25,26)27)28-21-18-16-15-17-20(21)2/h15-18,23,28H,3-14,19H2,1-2H3,(H,29,30).
What are the key properties of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide?
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide has a molecular weight of 477.95 g/mol, XLogP of 8.31, 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-(2-methylanilino)ethyl]pentadecanamide is sourced from PubChem (CID 4143812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).