2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide

C18H25N4O3+ — CID 9264654

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C18H24N4O3/c1-2-9-21-10-7-13(8-11-21)19-16(23)12-22-18(25)15-6-4-3-5-14(15)17(24)20-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyYKQBFZLEBUBMJW-UHFFFAOYSA-O
MW345.42 g/mol
LogP-0.74
Rot. Bonds5

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide (PubChem CID 9264654) has the molecular formula C18H25N4O3+ and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
PubChem CID9264654
Molecular FormulaC18H25N4O3+
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C18H24N4O3/c1-2-9-21-10-7-13(8-11-21)19-16(23)12-22-18(25)15-6-4-3-5-14(15)17(24)20-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyYKQBFZLEBUBMJW-UHFFFAOYSA-O
XLogP-0.74
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9293148
N-(cyclobutylmethyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38656580
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
CID 86965405
N-(4-aminocyclohexyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide;hydrochloride
CID 119476552
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 26008038
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9293140
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 9338760
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 9182098
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30470832
2-(3-bromophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9264469

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide (CID 9264654) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide is CCC[NH+]1CCC(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is YKQBFZLEBUBMJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O3/c1-2-9-21-10-7-13(8-11-21)19-16(23)12-22-18(25)15-6-4-3-5-14(15)17(24)20-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,24)/p+1.
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 345.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 9264654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).