N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C27H27BrN6O — CID 141339862

IUPACN-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(CCc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C27H27BrN6O/c28-21-4-3-5-22(18-21)30-26(35)19-33-14-16-34(17-15-33)27-24-7-2-1-6-23(24)25(31-32-27)9-8-20-10-12-29-13-11-20/h1-7,10-13,18H,8-9,14-17,19H2,(H,30,35)
InChIKeyDXCWCCKRLGHGQO-UHFFFAOYSA-N
MW531.46 g/mol
LogP4.33
Rot. Bonds7

About N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 141339862) has the molecular formula C27H27BrN6O and a molecular weight of 531.46 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID141339862
Molecular FormulaC27H27BrN6O
Molecular Weight531.46 g/mol
Exact Mass530.14
IUPAC NameN-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(CCc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C27H27BrN6O/c28-21-4-3-5-22(18-21)30-26(35)19-33-14-16-34(17-15-33)27-24-7-2-1-6-23(24)25(31-32-27)9-8-20-10-12-29-13-11-20/h1-7,10-13,18H,8-9,14-17,19H2,(H,30,35)
InChIKeyDXCWCCKRLGHGQO-UHFFFAOYSA-N
XLogP4.33
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
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N-(3-bromophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
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N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
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2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
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CID 2958639
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 141339870
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 2574328
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821
N-(3-bromophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698418
1-[2-(3-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530969
N-(3-bromophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086174
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 141339862) is N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnc(CCc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is DXCWCCKRLGHGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O/c28-21-4-3-5-22(18-21)30-26(35)19-33-14-16-34(17-15-33)27-24-7-2-1-6-23(24)25(31-32-27)9-8-20-10-12-29-13-11-20/h1-7,10-13,18H,8-9,14-17,19H2,(H,30,35).
What are the key properties of N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 531.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 141339862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).