N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C21H22N4O4 — CID 7907393

IUPACN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C(C)C
InChIInChI=1S/C21H22N4O4/c1-12(2)15-9-8-14(10-13(15)3)29-11-18(26)22-25-21(28)19-16-6-4-5-7-17(16)20(27)24-23-19/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,27)(H,25,28)
InChIKeyQPWYTHZYLGHACC-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.19
Rot. Bonds5

About N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 7907393) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID7907393
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C(C)C
InChIInChI=1S/C21H22N4O4/c1-12(2)15-9-8-14(10-13(15)3)29-11-18(26)22-25-21(28)19-16-6-4-5-7-17(16)20(27)24-23-19/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,27)(H,25,28)
InChIKeyQPWYTHZYLGHACC-UHFFFAOYSA-N
XLogP2.19
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]thiophene-2-carbohydrazide
CID 9479375
N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
CID 4845281
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
4-oxo-N'-[2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]-3H-phthalazine-1-carbohydrazide
CID 24514501
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
N-(1-hydroxypropan-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78857319
(2R)-3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]butanoate
CID 9157229
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
4-oxo-N'-(2,3,4,5,6-pentafluorophenyl)-3H-phthalazine-1-carbohydrazide
CID 17435460
4-methoxy-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 18164851

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 7907393) is N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide is Cc1cc(OCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C(C)C.
What is the InChIKey of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is QPWYTHZYLGHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12(2)15-9-8-14(10-13(15)3)29-11-18(26)22-25-21(28)19-16-6-4-5-7-17(16)20(27)24-23-19/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,27)(H,25,28).
What are the key properties of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 394.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 7907393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).