2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide

C25H31ClN2O3 — CID 110080780

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
SMILESCCC(C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(N)=O)CC1)c1ccccc1
InChIInChI=1S/C25H31ClN2O3/c1-3-21(19-7-5-4-6-8-19)24(30)28-13-11-25(12-14-28,16-23(27)29)17-31-20-9-10-22(26)18(2)15-20/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,27,29)
InChIKeyXFAUXDZFQSQWTN-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.71
Rot. Bonds8

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide (PubChem CID 110080780) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
PubChem CID110080780
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
SMILESCCC(C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(N)=O)CC1)c1ccccc1
InChIInChI=1S/C25H31ClN2O3/c1-3-21(19-7-5-4-6-8-19)24(30)28-13-11-25(12-14-28,16-23(27)29)17-31-20-9-10-22(26)18(2)15-20/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,27,29)
InChIKeyXFAUXDZFQSQWTN-UHFFFAOYSA-N
XLogP4.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide (CID 110080780) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide is CCC(C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(N)=O)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The InChIKey is XFAUXDZFQSQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-3-21(19-7-5-4-6-8-19)24(30)28-13-11-25(12-14-28,16-23(27)29)17-31-20-9-10-22(26)18(2)15-20/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,27,29).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide has a molecular weight of 442.99 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 110080780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).