4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide

C28H22N4O2 — CID 5298699

IUPAC4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(OCc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H22N4O2/c29-27(33)21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)28(32-31-26)30-22-14-16-23(17-15-22)34-18-19-6-2-1-3-7-19/h1-17H,18H2,(H2,29,33)(H,30,32)
InChIKeyUPMAOTVCKCIDRZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.72
Rot. Bonds7

About 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide

4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide (PubChem CID 5298699) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide
PubChem CID5298699
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(OCc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H22N4O2/c29-27(33)21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)28(32-31-26)30-22-14-16-23(17-15-22)34-18-19-6-2-1-3-7-19/h1-17H,18H2,(H2,29,33)(H,30,32)
InChIKeyUPMAOTVCKCIDRZ-UHFFFAOYSA-N
XLogP5.72
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-(4-(Chlorodifluoromethoxy)phenylamino)phthalazin-1-yl)benzamide
CID 5187941
2-methoxy-N-methyl-5-[(4-methylphthalazin-1-yl)amino]benzamide
CID 1394690
Methyl 4-[4-({4-[chloro(difluoro)methoxy]phenyl}amino)phthalazin-1-yl]benzoate
CID 5292029
N,N-Diethyl-4-[4-(4-hydroxy-phenylamino)-phthalazin-1-yl]-benzamide
CID 1386453
4-{4-[(4-Methoxyphenyl)amino]phthalazin-1-yl}benzamide
CID 1391316
5-((4-(4-Hydroxyphenyl)phthalazin-1-yl)amino)-2-methoxybenzamide
CID 1384343
N-[4-(4-phenylphthalazin-1-yl)oxyphenyl]benzamide
CID 2902544
N-(4-{[4-(4-methylphenyl)phthalazin-1-yl]oxy}phenyl)benzamide
CID 6402455
4-(4-methoxyphenyl)-N-[4-methoxy-3-(1-piperidinylcarbonyl)phenyl]-1-phthalazinamine
CID 6403605
[2-Methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone
CID 6407317
Ethyl 3-[(4-methoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409844
(2-Methoxy-5-((4-phenylphthalazin-1-yl)amino)phenyl)(piperidin-1-yl)methanone
CID 6413332

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide (CID 5298699) is 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3ccc(OCc4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide?
The InChIKey is UPMAOTVCKCIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c29-27(33)21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)28(32-31-26)30-22-14-16-23(17-15-22)34-18-19-6-2-1-3-7-19/h1-17H,18H2,(H2,29,33)(H,30,32).
What are the key properties of 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide?
4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenylmethoxyanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 5298699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).