1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea

C23H27N5O3 — CID 25493215

IUPAC1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
SMILESCCCCCn1nc(C(=O)NNC(=O)NCc2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H27N5O3/c1-3-4-7-14-28-22(30)19-9-6-5-8-18(19)20(27-28)21(29)25-26-23(31)24-15-17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,25,29)(H2,24,26,31)
InChIKeyKMLSGTBOEXUQST-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.04
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea

1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea (PubChem CID 25493215) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
PubChem CID25493215
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
SMILESCCCCCn1nc(C(=O)NNC(=O)NCc2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H27N5O3/c1-3-4-7-14-28-22(30)19-9-6-5-8-18(19)20(27-28)21(29)25-26-23(31)24-15-17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,25,29)(H2,24,26,31)
InChIKeyKMLSGTBOEXUQST-UHFFFAOYSA-N
XLogP3.04
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
1-benzyl-3-[2-oxo-2-[2-(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinyl]ethyl]urea
CID 27552401
N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 36577291
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea (CID 25493215) is 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea is CCCCCn1nc(C(=O)NNC(=O)NCc2ccc(C)cc2)c2ccccc2c1=O.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea?
The InChIKey is KMLSGTBOEXUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-4-7-14-28-22(30)19-9-6-5-8-18(19)20(27-28)21(29)25-26-23(31)24-15-17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,25,29)(H2,24,26,31).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea?
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea has a molecular weight of 421.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea is sourced from PubChem (CID 25493215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).