2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide

C21H27NO3 — CID 52586623

IUPAC2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1OCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)16-10-12-17(13-11-16)24-14-7-15-25-19-9-6-5-8-18(19)20(23)22-4/h5-6,8-13H,7,14-15H2,1-4H3,(H,22,23)
InChIKeyMHCOYVFDUFDXRJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.19
Rot. Bonds7

About 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide

2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide (PubChem CID 52586623) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide
PubChem CID52586623
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1OCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)16-10-12-17(13-11-16)24-14-7-15-25-19-9-6-5-8-18(19)20(23)22-4/h5-6,8-13H,7,14-15H2,1-4H3,(H,22,23)
InChIKeyMHCOYVFDUFDXRJ-UHFFFAOYSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-cyanophenoxy)ethoxy]-N-methylbenzamide
CID 167745034
N-methyl-2-[[2-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17354042
2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 69175199
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
CID 50923786
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
2-[2-(methylcarbamoyl)phenoxy]acetic acid
CID 3026256
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
1-[2-[3-(4-ethoxyphenoxy)propoxy]phenyl]ethanone
CID 2284019
N-[2-(4-tert-butylphenoxy)ethyl]-2-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 2215899
N-methyl-2-[(2-pentoxybenzoyl)amino]benzamide
CID 17354032

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide (CID 52586623) is 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide is CNC(=O)c1ccccc1OCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide?
The InChIKey is MHCOYVFDUFDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)16-10-12-17(13-11-16)24-14-7-15-25-19-9-6-5-8-18(19)20(23)22-4/h5-6,8-13H,7,14-15H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide?
2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide has a molecular weight of 341.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide is sourced from PubChem (CID 52586623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).