N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide

C21H21N5O4 — CID 24636769

IUPACN-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N5O4/c1-13(22-14(2)27)19(28)23-24-20(29)18-16-10-6-7-11-17(16)21(30)26(25-18)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyRFOAUHBKXKDIQA-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.73
Rot. Bonds5

About N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide

N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide (PubChem CID 24636769) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
PubChem CID24636769
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N5O4/c1-13(22-14(2)27)19(28)23-24-20(29)18-16-10-6-7-11-17(16)21(30)26(25-18)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyRFOAUHBKXKDIQA-UHFFFAOYSA-N
XLogP0.73
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-[1-(oxolan-2-yl)ethyl]phthalazine-1-carboxamide
CID 42950890
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4848187
[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 41100775
3-benzyl-N'-(2-naphthalen-1-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 24636832
N-[(2R)-3-methyl-1-[2-(3-methyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 51552973
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide (CID 24636769) is N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide is CC(=O)NC(C)C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The InChIKey is RFOAUHBKXKDIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13(22-14(2)27)19(28)23-24-20(29)18-16-10-6-7-11-17(16)21(30)26(25-18)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28)(H,24,29).
What are the key properties of N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 24636769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).