N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H18N6O3 — CID 3265304

IUPACN-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESN#Cc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H18N6O3/c26-14-16-10-12-17(13-11-16)15-27-30-25(34)22(28-23(32)18-6-2-1-3-7-18)21-19-8-4-5-9-20(19)24(33)31-29-21/h1-13,15,22H,(H,28,32)(H,30,34)(H,31,33)
InChIKeyLJPYFAQRMLDPOJ-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.42
Rot. Bonds6

About N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 3265304) has the molecular formula C25H18N6O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID3265304
Molecular FormulaC25H18N6O3
Molecular Weight450.46 g/mol
Exact Mass450.14
IUPAC NameN-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESN#Cc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H18N6O3/c26-14-16-10-12-17(13-11-16)15-27-30-25(34)22(28-23(32)18-6-2-1-3-7-18)21-19-8-4-5-9-20(19)24(33)31-29-21/h1-13,15,22H,(H,28,32)(H,30,34)(H,31,33)
InChIKeyLJPYFAQRMLDPOJ-UHFFFAOYSA-N
XLogP2.42
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6867420
N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2833448
N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 92957493
N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 4223197
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide
CID 97046203
N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 136906234
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650836
N-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2831899
N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650876
N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 92847195
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 3831131
N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 27543395

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 3265304) is N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is N#Cc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is LJPYFAQRMLDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3/c26-14-16-10-12-17(13-11-16)15-27-30-25(34)22(28-23(32)18-6-2-1-3-7-18)21-19-8-4-5-9-20(19)24(33)31-29-21/h1-13,15,22H,(H,28,32)(H,30,34)(H,31,33).
What are the key properties of N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 450.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 3265304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).