2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide

C29H42N2O2 — CID 4164895

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H42N2O2/c1-7-28(3,4)22-12-17-26(25(20-22)29(5,6)8-2)33-21-27(32)30-23-13-15-24(16-14-23)31-18-10-9-11-19-31/h12-17,20H,7-11,18-19,21H2,1-6H3,(H,30,32)
InChIKeyWWWGFZBBVCXASM-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.07
Rot. Bonds9

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 4164895) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID4164895
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H42N2O2/c1-7-28(3,4)22-12-17-26(25(20-22)29(5,6)8-2)33-21-27(32)30-23-13-15-24(16-14-23)31-18-10-9-11-19-31/h12-17,20H,7-11,18-19,21H2,1-6H3,(H,30,32)
InChIKeyWWWGFZBBVCXASM-UHFFFAOYSA-N
XLogP7.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100513139
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
N-[4-(azepan-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 7582236
2-(2-methoxyphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9078575
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093225
2-(2,6-dimethoxy-4-methylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7550487
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922502

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide (CID 4164895) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is WWWGFZBBVCXASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-7-28(3,4)22-12-17-26(25(20-22)29(5,6)8-2)33-21-27(32)30-23-13-15-24(16-14-23)31-18-10-9-11-19-31/h12-17,20H,7-11,18-19,21H2,1-6H3,(H,30,32).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 450.67 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4164895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).