benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate

C23H25N3O4 — CID 55350443

IUPACbenzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
SMILESCCCCCn1nc(C(=O)NCC(=O)OCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-2-3-9-14-26-23(29)19-13-8-7-12-18(19)21(25-26)22(28)24-15-20(27)30-16-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,28)
InChIKeyPGSSQCWIQGTWMK-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.06
Rot. Bonds9

About benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate

benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate (PubChem CID 55350443) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
PubChem CID55350443
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namebenzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
SMILESCCCCCn1nc(C(=O)NCC(=O)OCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-2-3-9-14-26-23(29)19-13-8-7-12-18(19)21(25-26)22(28)24-15-20(27)30-16-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,28)
InChIKeyPGSSQCWIQGTWMK-UHFFFAOYSA-N
XLogP3.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate?
The IUPAC name of benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate (CID 55350443) is benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate?
The canonical SMILES for benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate is CCCCCn1nc(C(=O)NCC(=O)OCc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate?
The InChIKey is PGSSQCWIQGTWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-3-9-14-26-23(29)19-13-8-7-12-18(19)21(25-26)22(28)24-15-20(27)30-16-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,28).
What are the key properties of benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate?
benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate is sourced from PubChem (CID 55350443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).