N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine

C25H23N5O3 — CID 6411721

IUPACN-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
SMILESCc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1
InChIInChI=1S/C25H23N5O3/c1-17-5-4-6-19(15-17)26-25-21-8-3-2-7-20(21)24(27-28-25)18-9-10-22(23(16-18)30(31)32)29-11-13-33-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,26,28)
InChIKeyRLDJXJNLXMWGOA-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.09
Rot. Bonds5

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

N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine (PubChem CID 6411721) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
PubChem CID6411721
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
SMILESCc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1
InChIInChI=1S/C25H23N5O3/c1-17-5-4-6-19(15-17)26-25-21-8-3-2-7-20(21)24(27-28-25)18-9-10-22(23(16-18)30(31)32)29-11-13-33-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,26,28)
InChIKeyRLDJXJNLXMWGOA-UHFFFAOYSA-N
XLogP5.09
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.09
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-(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-(morpholin-4-yl)-3-nitrophenyl]-N-phenylphthalazin-1-amine
CID 6413397
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
4-methyl-N-(2-morpholin-4-ylethyl)-6-(4-nitrophenyl)pyridazin-3-amine
CID 6410844

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The IUPAC name of N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine (CID 6411721) is N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The canonical SMILES for N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine is Cc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The InChIKey is RLDJXJNLXMWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-17-5-4-6-19(15-17)26-25-21-8-3-2-7-20(21)24(27-28-25)18-9-10-22(23(16-18)30(31)32)29-11-13-33-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,26,28).
What are the key properties of N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine has a molecular weight of 441.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine is sourced from PubChem (CID 6411721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).