benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium

C21H25N4O2+ — CID 9049370

IUPACbenzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
SMILESCn1nc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O2/c1-24(15-16-9-4-3-5-10-16)14-8-13-22-20(26)19-17-11-6-7-12-18(17)21(27)25(2)23-19/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,26)/p+1
InChIKeyZWOOUEQNTBIQHZ-UHFFFAOYSA-O
MW365.46 g/mol
LogP0.77
Rot. Bonds7

About benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium

benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium (PubChem CID 9049370) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
PubChem CID9049370
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Namebenzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
SMILESCn1nc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O2/c1-24(15-16-9-4-3-5-10-16)14-8-13-22-20(26)19-17-11-6-7-12-18(17)21(27)25(2)23-19/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,26)/p+1
InChIKeyZWOOUEQNTBIQHZ-UHFFFAOYSA-O
XLogP0.77
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-[3-[(1S)-1-phenylethoxy]propyl]phthalazine-1-carboxamide
CID 33235152
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
N-(1-benzylpyrazol-4-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 55983536
N-(2-indol-1-ylethyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 71705958
benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 4090991
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-4-oxo-N-[2-oxo-2-(propylamino)ethyl]phthalazine-1-carboxamide
CID 9163172
N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
CID 18143283
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 31526897
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18110420
[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796333

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium?
The IUPAC name of benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium (CID 9049370) is benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium.
What is the SMILES notation for benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium?
The canonical SMILES for benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium is Cn1nc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium?
The InChIKey is ZWOOUEQNTBIQHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-24(15-16-9-4-3-5-10-16)14-8-13-22-20(26)19-17-11-6-7-12-18(17)21(27)25(2)23-19/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium?
benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium has a molecular weight of 365.46 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium is sourced from PubChem (CID 9049370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).