3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide

C14H19Cl3N2O2 — CID 2302469

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide
SMILESCOc1ccccc1N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-9(2)8-12(20)19-13(14(15,16)17)18-10-6-4-5-7-11(10)21-3/h4-7,9,13,18H,8H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyZBRXKDKDYALUCY-ZDUSSCGKSA-N
MW353.68 g/mol
LogP3.97
Rot. Bonds6

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide (PubChem CID 2302469) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide
PubChem CID2302469
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide
SMILESCOc1ccccc1N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-9(2)8-12(20)19-13(14(15,16)17)18-10-6-4-5-7-11(10)21-3/h4-7,9,13,18H,8H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyZBRXKDKDYALUCY-ZDUSSCGKSA-N
XLogP3.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1R)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]propanamide
CID 770145
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
CID 2302487
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pyridine-2-carboxamide
CID 1106851
3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
CID 4581510
N-[4-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54817342
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
N'-[2-(2-methoxyphenyl)acetyl]-3-methylbutanehydrazide
CID 46653047
N-(2-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 9322485
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide (CID 2302469) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide is COc1ccccc1N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide?
The InChIKey is ZBRXKDKDYALUCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-9(2)8-12(20)19-13(14(15,16)17)18-10-6-4-5-7-11(10)21-3/h4-7,9,13,18H,8H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide has a molecular weight of 353.68 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide is sourced from PubChem (CID 2302469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).