2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid

C24H31Cl2NO5 — CID 70292332

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid
SMILESCCc1cccc(CC)c1N(COC)C(=O)CCl.Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIInChI=1S/C14H20ClNO2.C10H11ClO3/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h6-8H,4-5,9-10H2,1-3H3;3-5,7H,1-2H3,(H,12,13)
InChIKeyMBSZMCMKNAFFMH-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.49
Rot. Bonds9

About 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid

2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid (PubChem CID 70292332) has the molecular formula C24H31Cl2NO5 and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid
PubChem CID70292332
Molecular FormulaC24H31Cl2NO5
Molecular Weight484.42 g/mol
Exact Mass483.16
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid
SMILESCCc1cccc(CC)c1N(COC)C(=O)CCl.Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIInChI=1S/C14H20ClNO2.C10H11ClO3/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h6-8H,4-5,9-10H2,1-3H3;3-5,7H,1-2H3,(H,12,13)
InChIKeyMBSZMCMKNAFFMH-UHFFFAOYSA-N
XLogP5.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;6-chloro-2-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 21124454
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
2-chloro-N-(2-ethyl-6-methoxyphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 154111334
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-phenylpropyl]propanamide
CID 8708990
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
CID 67127245
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid (CID 70292332) is 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid is CCc1cccc(CC)c1N(COC)C(=O)CCl.Cc1cc(Cl)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid?
The InChIKey is MBSZMCMKNAFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C10H11ClO3/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h6-8H,4-5,9-10H2,1-3H3;3-5,7H,1-2H3,(H,12,13).
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid?
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid has a molecular weight of 484.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-(4-chloro-2-methylphenoxy)propanoic acid is sourced from PubChem (CID 70292332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).