4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide

C18H20N4O2 — CID 3928959

IUPAC4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
SMILESCC1=CC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC(C)(C)C1
InChIInChI=1S/C18H20N4O2/c1-11-8-12(10-18(2,3)9-11)19-22-17(24)15-13-6-4-5-7-14(13)16(23)21-20-15/h4-8H,9-10H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDNESHZXHMWNJPP-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.78
Rot. Bonds2

About 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide

4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide (PubChem CID 3928959) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
PubChem CID3928959
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
SMILESCC1=CC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC(C)(C)C1
InChIInChI=1S/C18H20N4O2/c1-11-8-12(10-18(2,3)9-11)19-22-17(24)15-13-6-4-5-7-14(13)16(23)21-20-15/h4-8H,9-10H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDNESHZXHMWNJPP-UHFFFAOYSA-N
XLogP2.78
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide (CID 3928959) is 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide is CC1=CC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC(C)(C)C1.
What is the InChIKey of 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The InChIKey is DNESHZXHMWNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-8-12(10-18(2,3)9-11)19-22-17(24)15-13-6-4-5-7-14(13)16(23)21-20-15/h4-8H,9-10H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 3928959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).