2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide

C26H29N3O4 — CID 16830099

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C26H29N3O4/c1-20-7-5-6-10-23(20)27-26(31)19-33-25-18-32-22(15-24(25)30)17-29-13-11-28(12-14-29)16-21-8-3-2-4-9-21/h2-10,15,18H,11-14,16-17,19H2,1H3,(H,27,31)
InChIKeyVZKYAJFJVJGSRY-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.28
Rot. Bonds8

About 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide (PubChem CID 16830099) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide
PubChem CID16830099
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C26H29N3O4/c1-20-7-5-6-10-23(20)27-26(31)19-33-25-18-32-22(15-24(25)30)17-29-13-11-28(12-14-29)16-21-8-3-2-4-9-21/h2-10,15,18H,11-14,16-17,19H2,1H3,(H,27,31)
InChIKeyVZKYAJFJVJGSRY-UHFFFAOYSA-N
XLogP3.28
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide (CID 16830099) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide?
The InChIKey is VZKYAJFJVJGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-20-7-5-6-10-23(20)27-26(31)19-33-25-18-32-22(15-24(25)30)17-29-13-11-28(12-14-29)16-21-8-3-2-4-9-21/h2-10,15,18H,11-14,16-17,19H2,1H3,(H,27,31).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16830099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).