4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide

C21H27NO2 — CID 2225637

IUPAC4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C21H27NO2/c1-15-6-11-19(14-16(15)2)24-13-12-22-20(23)17-7-9-18(10-8-17)21(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23)
InChIKeyWSTIQBKMNPULCG-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.41
Rot. Bonds5

About 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide

4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide (PubChem CID 2225637) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
PubChem CID2225637
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C21H27NO2/c1-15-6-11-19(14-16(15)2)24-13-12-22-20(23)17-7-9-18(10-8-17)21(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23)
InChIKeyWSTIQBKMNPULCG-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
N-[2-(3,4-dimethylphenoxy)ethyl]-4-ethoxy-3-methylbenzamide
CID 100560116
N-[2-(3-methoxyphenoxy)ethyl]-3,4-dimethylbenzamide
CID 94051659
N-[2-(4-tert-butylphenoxy)ethyl]furan-3-carboxamide
CID 24532323
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 56921966
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide (CID 2225637) is 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide is Cc1ccc(OCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide?
The InChIKey is WSTIQBKMNPULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15-6-11-19(14-16(15)2)24-13-12-22-20(23)17-7-9-18(10-8-17)21(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide?
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide has a molecular weight of 325.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide is sourced from PubChem (CID 2225637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).