3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide

C17H22N4O2 — CID 9463295

IUPAC3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(CCC(C)C)=N/NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-11(2)9-10-12(3)18-19-16(22)15-13-7-5-6-8-14(13)17(23)21(4)20-15/h5-8,11H,9-10H2,1-4H3,(H,19,22)/b18-12-
InChIKeyMSIFPZHJCSGTIX-PDGQHHTCSA-N
MW314.39 g/mol
LogP2.48
Rot. Bonds5

About 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide

3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9463295) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9463295
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(CCC(C)C)=N/NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-11(2)9-10-12(3)18-19-16(22)15-13-7-5-6-8-14(13)17(23)21(4)20-15/h5-8,11H,9-10H2,1-4H3,(H,19,22)/b18-12-
InChIKeyMSIFPZHJCSGTIX-PDGQHHTCSA-N
XLogP2.48
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9152725
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463234
3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231951
N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9141827
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide (CID 9463295) is 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide is C/C(CCC(C)C)=N/NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is MSIFPZHJCSGTIX-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)9-10-12(3)18-19-16(22)15-13-7-5-6-8-14(13)17(23)21(4)20-15/h5-8,11H,9-10H2,1-4H3,(H,19,22)/b18-12-.
What are the key properties of 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9463295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).