4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide

C21H25NO3 — CID 9224216

IUPAC4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide
SMILESCc1cccc(OCCNC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H25NO3/c1-15-5-4-6-19(13-15)25-12-11-22-21(24)10-9-20(23)18-8-7-16(2)17(3)14-18/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)
InChIKeyFSKSIUQSUVSVFX-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.77
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide (PubChem CID 9224216) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide
PubChem CID9224216
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide
SMILESCc1cccc(OCCNC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H25NO3/c1-15-5-4-6-19(13-15)25-12-11-22-21(24)10-9-20(23)18-8-7-16(2)17(3)14-18/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)
InChIKeyFSKSIUQSUVSVFX-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-[3-(3-methylphenoxy)propyl]-4-oxobutanamide
CID 27039880
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810946
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
3-(3-chloro-4-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 46679754
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[2-(2-hydroxyethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 55023975
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
CID 79457981
N-[2-(2-aminoethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 63755365
3-(2-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 120608235
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
N-[2-(3-methoxyphenoxy)ethyl]-3,4-dimethylbenzamide
CID 94051659

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide (CID 9224216) is 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide is Cc1cccc(OCCNC(=O)CCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide?
The InChIKey is FSKSIUQSUVSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-5-4-6-19(13-15)25-12-11-22-21(24)10-9-20(23)18-8-7-16(2)17(3)14-18/h4-8,13-14H,9-12H2,1-3H3,(H,22,24).
What are the key properties of 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide has a molecular weight of 339.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide is sourced from PubChem (CID 9224216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).