N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C25H18N4O2 — CID 21229816

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H18N4O2/c30-24(14-23-20-11-5-6-12-21(20)25(31)29-27-23)28-26-15-22-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)22/h1-13,15H,14H2,(H,28,30)(H,29,31)/b26-15+
InChIKeyTVJFXECRBSBMTC-CVKSISIWSA-N
MW406.45 g/mol
LogP3.92
Rot. Bonds4

About N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 21229816) has the molecular formula C25H18N4O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID21229816
Molecular FormulaC25H18N4O2
Molecular Weight406.45 g/mol
Exact Mass406.14
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H18N4O2/c30-24(14-23-20-11-5-6-12-21(20)25(31)29-27-23)28-26-15-22-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)22/h1-13,15H,14H2,(H,28,30)(H,29,31)/b26-15+
InChIKeyTVJFXECRBSBMTC-CVKSISIWSA-N
XLogP3.92
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 21213713
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6132034
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4589689
N-naphthalen-1-yl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17403437
N-(benzhydrylideneamino)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24574917
2-(4-oxo-3H-phthalazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)acetamide
CID 166198338
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
N-(anthracen-9-ylmethylideneamino)-2-(2-nitrophenyl)acetamide
CID 3262459
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(4-fluoroanilino)acetamide
CID 94836370
2-(4-oxo-3H-phthalazin-1-yl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 139017463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 21229816) is N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is TVJFXECRBSBMTC-CVKSISIWSA-N. The full InChI is InChI=1S/C25H18N4O2/c30-24(14-23-20-11-5-6-12-21(20)25(31)29-27-23)28-26-15-22-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)22/h1-13,15H,14H2,(H,28,30)(H,29,31)/b26-15+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 21229816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).