3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide

C21H23N3O2 — CID 2107726

IUPAC3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
SMILESCCC(CC)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-3-16(4-2)22-20(25)19-17-12-8-9-13-18(17)21(26)24(23-19)14-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3,(H,22,25)
InChIKeyFTXMRXNJXCVEDD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.36
Rot. Bonds6

About 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide

3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide (PubChem CID 2107726) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
PubChem CID2107726
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
SMILESCCC(CC)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-3-16(4-2)22-20(25)19-17-12-8-9-13-18(17)21(26)24(23-19)14-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3,(H,22,25)
InChIKeyFTXMRXNJXCVEDD-UHFFFAOYSA-N
XLogP3.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 2841175
2-(6-Oxo-3-phenylpyridazin-1(6H)-yl)-N-(1-phenylethyl)ethanimidic acid
CID 5053474
4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)phthalazin-1(2H)-one
CID 10237099
4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132612
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
4-methyl-2-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)phthalazin-1(2H)-one
CID 709326
Ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
N,N-dimethyl-4-(4-oxo-3H-phthalazin-1-yl)benzamide
CID 738018
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)acetamide
CID 600118
N-Methyl-2-(4-methyl-1-oxo-1H-phthalazin-2-yl)-acetamide
CID 655510
4-Methyl-1-oxo-2(1H)-phthalazineacetamide
CID 658785

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide (CID 2107726) is 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide is CCC(CC)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The InChIKey is FTXMRXNJXCVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-16(4-2)22-20(25)19-17-12-8-9-13-18(17)21(26)24(23-19)14-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3,(H,22,25).
What are the key properties of 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide is sourced from PubChem (CID 2107726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).