4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide

C22H28ClNO2 — CID 167786860

IUPAC4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO2/c1-22(2,3)18-9-13-20(14-10-18)26-15-5-6-21(25)24(4)16-17-7-11-19(23)12-8-17/h7-14H,5-6,15-16H2,1-4H3
InChIKeyZSMZLIAMWZWMMO-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.46
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide

4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide (PubChem CID 167786860) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
PubChem CID167786860
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO2/c1-22(2,3)18-9-13-20(14-10-18)26-15-5-6-21(25)24(4)16-17-7-11-19(23)12-8-17/h7-14H,5-6,15-16H2,1-4H3
InChIKeyZSMZLIAMWZWMMO-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
CID 2370573
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
N-[(4-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 78770382
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
N-methyl-3-phenoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 112791829
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
2-(4-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 78801070
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
4-(3-fluorophenoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55929431

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide (CID 167786860) is 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide is CN(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide?
The InChIKey is ZSMZLIAMWZWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-22(2,3)18-9-13-20(14-10-18)26-15-5-6-21(25)24(4)16-17-7-11-19(23)12-8-17/h7-14H,5-6,15-16H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide?
4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide has a molecular weight of 373.92 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 167786860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).