4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine

C24H21N5O3 — CID 6413397

IUPAC4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C24H21N5O3/c30-29(31)22-16-17(10-11-21(22)28-12-14-32-15-13-28)23-19-8-4-5-9-20(19)24(27-26-23)25-18-6-2-1-3-7-18/h1-11,16H,12-15H2,(H,25,27)
InChIKeyULQKTHFYHZWSBK-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.79
Rot. Bonds5

About 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine

4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine (PubChem CID 6413397) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine
PubChem CID6413397
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C24H21N5O3/c30-29(31)22-16-17(10-11-21(22)28-12-14-32-15-13-28)23-19-8-4-5-9-20(19)24(27-26-23)25-18-6-2-1-3-7-18/h1-11,16H,12-15H2,(H,25,27)
InChIKeyULQKTHFYHZWSBK-UHFFFAOYSA-N
XLogP4.79
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US11702418, Example 15-2
CID 156495642
N-(3-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine
CID 6411721
N-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 6418532
4-[4-(4-Morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine
CID 3852748
US11702418, Example 14-1
CID 156495531
N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 2937137
4-({4-[4-(Morpholin-4-yl)-3-nitrophenyl]phthalazin-1-yl}amino)phenol
CID 3784518
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
CID 164609203
4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
CID 164616958
N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine
CID 164622403
US11702418, Example 6-8
CID 156527286
4-Morpholineethanamine, N-(4-methyl-6-(4-nitrophenyl)-3-pyridazinyl)-, dihydrochloride, hydrate
CID 6410843

Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine?
The IUPAC name of 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine (CID 6413397) is 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine.
What is the SMILES notation for 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine?
The canonical SMILES for 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine is O=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1.
What is the InChIKey of 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine?
The InChIKey is ULQKTHFYHZWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c30-29(31)22-16-17(10-11-21(22)28-12-14-32-15-13-28)23-19-8-4-5-9-20(19)24(27-26-23)25-18-6-2-1-3-7-18/h1-11,16H,12-15H2,(H,25,27).
What are the key properties of 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine?
4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine has a molecular weight of 427.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-3-nitrophenyl)-N-phenylphthalazin-1-amine is sourced from PubChem (CID 6413397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).