2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

C29H35N3O3 — CID 5152569

IUPAC2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4O)CC3)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-29(2,3)22-9-13-24(14-10-22)35-25-15-11-23(12-16-25)30-28(34)21-31-17-19-32(20-18-31)26-7-5-6-8-27(26)33/h5-16,33H,4,17-21H2,1-3H3,(H,30,34)
InChIKeyXNJPGGNXGWOCNA-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.63
Rot. Bonds8

About 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (PubChem CID 5152569) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
PubChem CID5152569
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4O)CC3)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-29(2,3)22-9-13-24(14-10-22)35-25-15-11-23(12-16-25)30-28(34)21-31-17-19-32(20-18-31)26-7-5-6-8-27(26)33/h5-16,33H,4,17-21H2,1-3H3,(H,30,34)
InChIKeyXNJPGGNXGWOCNA-UHFFFAOYSA-N
XLogP5.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?
The IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (CID 5152569) is 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4O)CC3)cc2)cc1.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?
The InChIKey is XNJPGGNXGWOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-29(2,3)22-9-13-24(14-10-22)35-25-15-11-23(12-16-25)30-28(34)21-31-17-19-32(20-18-31)26-7-5-6-8-27(26)33/h5-16,33H,4,17-21H2,1-3H3,(H,30,34).
What are the key properties of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 5152569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).