N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide

C21H24N4O3 — CID 20875840

IUPACN-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
SMILESCCOCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O3/c1-2-28-13-5-10-23-20(26)15-25-21(27)18-7-4-3-6-17(18)19(24-25)14-16-8-11-22-12-9-16/h3-4,6-9,11-12H,2,5,10,13-15H2,1H3,(H,23,26)
InChIKeyYUPAVASRWZQSAX-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.93
Rot. Bonds9

About N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide

N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide (PubChem CID 20875840) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
PubChem CID20875840
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
SMILESCCOCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O3/c1-2-28-13-5-10-23-20(26)15-25-21(27)18-7-4-3-6-17(18)19(24-25)14-16-8-11-22-12-9-16/h3-4,6-9,11-12H,2,5,10,13-15H2,1H3,(H,23,26)
InChIKeyYUPAVASRWZQSAX-UHFFFAOYSA-N
XLogP1.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769
N-[(4-ethoxyphenyl)methyl]-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 20875995
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
N-hexyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445219
N-(4-fluorophenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875884
N-(2,5-dimethylphenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875830
N-[4-(furan-2-yl)butan-2-yl]-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 5308577
N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 46258676
N-(5-chloro-2-methylphenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875814
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 5308755

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide (CID 20875840) is N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide is CCOCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O.
What is the InChIKey of N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The InChIKey is YUPAVASRWZQSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-13-5-10-23-20(26)15-25-21(27)18-7-4-3-6-17(18)19(24-25)14-16-8-11-22-12-9-16/h3-4,6-9,11-12H,2,5,10,13-15H2,1H3,(H,23,26).
What are the key properties of N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 20875840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).