3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide

C20H20N4O3 — CID 42993119

IUPAC3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H20N4O3/c1-13(2)27-17-11-7-4-8-14(17)12-21-22-19(25)18-15-9-5-6-10-16(15)20(26)24(3)23-18/h4-13H,1-3H3,(H,22,25)/b21-12+
InChIKeySHBKAIBHBLGLTL-CIAFOILYSA-N
MW364.41 g/mol
LogP2.48
Rot. Bonds5

About 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide

3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide (PubChem CID 42993119) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
PubChem CID42993119
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H20N4O3/c1-13(2)27-17-11-7-4-8-14(17)12-21-22-19(25)18-15-9-5-6-10-16(15)20(26)24(3)23-18/h4-13H,1-3H3,(H,22,25)/b21-12+
InChIKeySHBKAIBHBLGLTL-CIAFOILYSA-N
XLogP2.48
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
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,N'-bis[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 5334919
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42995647
4-fluoro-N-[(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 841414
4-fluoro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5412153
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
4-chloro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 124508573
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009
N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42996860

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide (CID 42993119) is 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide is CC(C)Oc1ccccc1/C=N/NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide?
The InChIKey is SHBKAIBHBLGLTL-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13(2)27-17-11-7-4-8-14(17)12-21-22-19(25)18-15-9-5-6-10-16(15)20(26)24(3)23-18/h4-13H,1-3H3,(H,22,25)/b21-12+.
What are the key properties of 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide?
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide is sourced from PubChem (CID 42993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).