2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide

C16H21Cl2NO3 — CID 57299901

IUPAC2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
SMILESCCOCN(C(=O)C(Cl)(Cl)C(C)=O)c1c(C)cccc1CC
InChIInChI=1S/C16H21Cl2NO3/c1-5-13-9-7-8-11(3)14(13)19(10-22-6-2)15(21)16(17,18)12(4)20/h7-9H,5-6,10H2,1-4H3
InChIKeyLANXIROVQJDOQW-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.65
Rot. Bonds7

About 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide

2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide (PubChem CID 57299901) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
PubChem CID57299901
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
SMILESCCOCN(C(=O)C(Cl)(Cl)C(C)=O)c1c(C)cccc1CC
InChIInChI=1S/C16H21Cl2NO3/c1-5-13-9-7-8-11(3)14(13)19(10-22-6-2)15(21)16(17,18)12(4)20/h7-9H,5-6,10H2,1-4H3
InChIKeyLANXIROVQJDOQW-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
CID 15842091
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 6426848
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-pyridin-1-ium-1-ylacetamide
CID 3124102
[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate
CID 3124104
N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 67899906
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-ethylacetamide
CID 154104180
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 2904617
2-[2-[2-(4-chlorophenyl)ethenyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 3948128
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 4037071
2-chloro-N-(ethoxymethyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 13022595
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-hydroxy-N-methylacetamide
CID 12810720

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide (CID 57299901) is 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide is CCOCN(C(=O)C(Cl)(Cl)C(C)=O)c1c(C)cccc1CC.
What is the InChIKey of 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide?
The InChIKey is LANXIROVQJDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-5-13-9-7-8-11(3)14(13)19(10-22-6-2)15(21)16(17,18)12(4)20/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide?
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide has a molecular weight of 346.25 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 57299901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).