N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C28H30N6O — CID 46856025

IUPACN-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C28H30N6O/c1-20-7-8-25(21(2)17-20)30-27(35)19-33-13-15-34(16-14-33)28-24-6-4-3-5-23(24)26(31-32-28)18-22-9-11-29-12-10-22/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35)
InChIKeyIAIYOMUHQDWLTI-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.99
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46856025) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46856025
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C28H30N6O/c1-20-7-8-25(21(2)17-20)30-27(35)19-33-13-15-34(16-14-33)28-24-6-4-3-5-23(24)26(31-32-28)18-22-9-11-29-12-10-22/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35)
InChIKeyIAIYOMUHQDWLTI-UHFFFAOYSA-N
XLogP3.99
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46856025) is N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is Cc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is IAIYOMUHQDWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-7-8-25(21(2)17-20)30-27(35)19-33-13-15-34(16-14-33)28-24-6-4-3-5-23(24)26(31-32-28)18-22-9-11-29-12-10-22/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46856025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).