2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide

C28H28ClN5O — CID 46853930

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide
SMILESCc1cccc(Cl)c1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H28ClN5O/c1-20-8-7-13-24(29)27(20)30-26(35)19-33-14-16-34(17-15-33)28-23-12-6-5-11-22(23)25(31-32-28)18-21-9-3-2-4-10-21/h2-13H,14-19H2,1H3,(H,30,35)
InChIKeyCFTHYQBMCJOUPG-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.94
Rot. Bonds6

About 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide (PubChem CID 46853930) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide
PubChem CID46853930
Molecular FormulaC28H28ClN5O
Molecular Weight486.02 g/mol
Exact Mass485.20
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide
SMILESCc1cccc(Cl)c1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H28ClN5O/c1-20-8-7-13-24(29)27(20)30-26(35)19-33-14-16-34(17-15-33)28-23-12-6-5-11-22(23)25(31-32-28)18-21-9-3-2-4-10-21/h2-13H,14-19H2,1H3,(H,30,35)
InChIKeyCFTHYQBMCJOUPG-UHFFFAOYSA-N
XLogP4.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide (CID 46853930) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide is Cc1cccc(Cl)c1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide?
The InChIKey is CFTHYQBMCJOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O/c1-20-8-7-13-24(29)27(20)30-26(35)19-33-14-16-34(17-15-33)28-23-12-6-5-11-22(23)25(31-32-28)18-21-9-3-2-4-10-21/h2-13H,14-19H2,1H3,(H,30,35).
What are the key properties of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide has a molecular weight of 486.02 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-chloro-6-methylphenyl)acetamide is sourced from PubChem (CID 46853930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).