4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide

C19H16N4O2 — CID 23449518

IUPAC4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
SMILESN#CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H16N4O2/c20-11-4-3-10-17(24)21-14-7-5-6-13(12-14)18-15-8-1-2-9-16(15)19(25)23-22-18/h1-2,5-9,12H,3-4,10H2,(H,21,24)(H,23,25)
InChIKeyIHVJSHHGKOPSMC-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.22
Rot. Bonds5

About 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide

4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide (PubChem CID 23449518) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
PubChem CID23449518
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
SMILESN#CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H16N4O2/c20-11-4-3-10-17(24)21-14-7-5-6-13(12-14)18-15-8-1-2-9-16(15)19(25)23-22-18/h1-2,5-9,12H,3-4,10H2,(H,21,24)(H,23,25)
InChIKeyIHVJSHHGKOPSMC-UHFFFAOYSA-N
XLogP3.22
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499
5-[2-methoxyethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449543
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide?
The IUPAC name of 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide (CID 23449518) is 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide?
The canonical SMILES for 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide is N#CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide?
The InChIKey is IHVJSHHGKOPSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-11-4-3-10-17(24)21-14-7-5-6-13(12-14)18-15-8-1-2-9-16(15)19(25)23-22-18/h1-2,5-9,12H,3-4,10H2,(H,21,24)(H,23,25).
What are the key properties of 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide?
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide has a molecular weight of 332.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 23449518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).