N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide

C27H35N5O2 — CID 46396902

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)Cn2nc(N3CCC(C)CC3)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H35N5O2/c1-5-30(6-2)21-11-12-24(20(4)17-21)28-25(33)18-32-27(34)23-10-8-7-9-22(23)26(29-32)31-15-13-19(3)14-16-31/h7-12,17,19H,5-6,13-16,18H2,1-4H3,(H,28,33)
InChIKeyVFQOESDAGDEROK-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.43
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 46396902) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
PubChem CID46396902
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)Cn2nc(N3CCC(C)CC3)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H35N5O2/c1-5-30(6-2)21-11-12-24(20(4)17-21)28-25(33)18-32-27(34)23-10-8-7-9-22(23)26(29-32)31-15-13-19(3)14-16-31/h7-12,17,19H,5-6,13-16,18H2,1-4H3,(H,28,33)
InChIKeyVFQOESDAGDEROK-UHFFFAOYSA-N
XLogP4.43
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
CID 46396969
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504667
N-[4-(diethylamino)-2-methylphenyl]-2-[(7S)-7-methyl-3-oxo-5,7-dihydrofuro[3,4-c]pyridazin-2-yl]acetamide
CID 95803082
N-(3,5-dimethylphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 46396846
N-(2,6-dimethylphenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137060
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
N-(2-ethyl-6-methylphenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137072
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one
CID 46396915
2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51661363
N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 12004865
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53137099

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide (CID 46396902) is N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide is CCN(CC)c1ccc(NC(=O)Cn2nc(N3CCC(C)CC3)c3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide?
The InChIKey is VFQOESDAGDEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-30(6-2)21-11-12-24(20(4)17-21)28-25(33)18-32-27(34)23-10-8-7-9-22(23)26(29-32)31-15-13-19(3)14-16-31/h7-12,17,19H,5-6,13-16,18H2,1-4H3,(H,28,33).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 46396902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).