2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide

C27H26BrN5O — CID 46854081

IUPAC2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C27H26BrN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34)
InChIKeyZKUDFEBKMGBGGQ-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide (PubChem CID 46854081) has the molecular formula C27H26BrN5O and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
PubChem CID46854081
Molecular FormulaC27H26BrN5O
Molecular Weight516.44 g/mol
Exact Mass515.13
IUPAC Name2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C27H26BrN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34)
InChIKeyZKUDFEBKMGBGGQ-UHFFFAOYSA-N
XLogP4.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 141339862
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 46856173
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 141339870
N-(3-bromophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2124819
N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855899
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821
N-(3-benzylphenyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]acetamide
CID 68872698
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 2574328
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
N-(3-bromophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698418
1-[2-(3-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide (CID 46854081) is 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide is O=C(CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1)Nc1cccc(Br)c1.
What is the InChIKey of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide?
The InChIKey is ZKUDFEBKMGBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O/c28-21-9-6-10-22(18-21)29-26(34)19-32-13-15-33(16-14-32)27-24-12-5-4-11-23(24)25(30-31-27)17-20-7-2-1-3-8-20/h1-12,18H,13-17,19H2,(H,29,34).
What are the key properties of 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide?
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide has a molecular weight of 516.44 g/mol, XLogP of 4.74, 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-(3-bromophenyl)acetamide is sourced from PubChem (CID 46854081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).