3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide

C21H28N4O2 — CID 9463217

IUPAC3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCC(C)(C)C1CCC(=NNC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H28N4O2/c1-5-21(2,3)14-10-12-15(13-11-14)22-23-19(26)18-16-8-6-7-9-17(16)20(27)25(4)24-18/h6-9,14H,5,10-13H2,1-4H3,(H,23,26)/b22-15-
InChIKeyVSSFXVBKMOQNJF-JCMHNJIXSA-N
MW368.48 g/mol
LogP3.65
Rot. Bonds4

About 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide

3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide (PubChem CID 9463217) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide
PubChem CID9463217
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCC(C)(C)C1CCC(=NNC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H28N4O2/c1-5-21(2,3)14-10-12-15(13-11-14)22-23-19(26)18-16-8-6-7-9-17(16)20(27)25(4)24-18/h6-9,14H,5,10-13H2,1-4H3,(H,23,26)/b22-15-
InChIKeyVSSFXVBKMOQNJF-JCMHNJIXSA-N
XLogP3.65
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.65
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

N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 5240480
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-2-phenylacetamide
CID 4149734
N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177063
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462821
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
3-methyl-4-oxo-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264807
ethyl 4-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9462986
N-(4-hydroxycyclohexyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2677364
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 17435653
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide (CID 9463217) is 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide is CCC(C)(C)C1CCC(=NNC(=O)c2nn(C)c(=O)c3ccccc23)CC1.
What is the InChIKey of 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is VSSFXVBKMOQNJF-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-5-21(2,3)14-10-12-15(13-11-14)22-23-19(26)18-16-8-6-7-9-17(16)20(27)25(4)24-18/h6-9,14H,5,10-13H2,1-4H3,(H,23,26)/b22-15-.
What are the key properties of 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9463217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).