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

C25H23N5O4 — CID 2937137

IUPACN-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1
InChIInChI=1S/C25H23N5O4/c1-33-19-9-7-18(8-10-19)26-25-21-5-3-2-4-20(21)24(27-28-25)17-6-11-22(23(16-17)30(31)32)29-12-14-34-15-13-29/h2-11,16H,12-15H2,1H3,(H,26,28)
InChIKeyIUTTWHZWJKXQAU-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.79
Rot. Bonds6

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

N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine (PubChem CID 2937137) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
PubChem CID2937137
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC NameN-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1
InChIInChI=1S/C25H23N5O4/c1-33-19-9-7-18(8-10-19)26-25-21-5-3-2-4-20(21)24(27-28-25)17-6-11-22(23(16-17)30(31)32)29-12-14-34-15-13-29/h2-11,16H,12-15H2,1H3,(H,26,28)
InChIKeyIUTTWHZWJKXQAU-UHFFFAOYSA-N
XLogP4.79
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(4-Nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 6404186
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-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-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
CID 164620475
N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
CID 164620715
4-(4-benzylphthalazin-1-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 172470125
N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine
CID 6410222
2-[4-[(4-Methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2942067
N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide
CID 2945561
N-[5-{4-[(4-hydroxyphenyl)amino]phthalazin-1-yl}-2-(morpholin-4-yl)phenyl]methanesulfonamide
CID 135416658

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine (CID 2937137) is N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine is COc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
The InChIKey is IUTTWHZWJKXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-33-19-9-7-18(8-10-19)26-25-21-5-3-2-4-20(21)24(27-28-25)17-6-11-22(23(16-17)30(31)32)29-12-14-34-15-13-29/h2-11,16H,12-15H2,1H3,(H,26,28).
What are the key properties of N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine?
N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine has a molecular weight of 457.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine is sourced from PubChem (CID 2937137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).