[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C27H26N4O4 — CID 46606400

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O4/c1-29(2)20-15-13-19(14-16-20)17-30(3)24(32)18-35-27(34)25-22-11-7-8-12-23(22)26(33)31(28-25)21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyPXBUFZQACDOQOE-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.27
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 46606400) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID46606400
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O4/c1-29(2)20-15-13-19(14-16-20)17-30(3)24(32)18-35-27(34)25-22-11-7-8-12-23(22)26(33)31(28-25)21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyPXBUFZQACDOQOE-UHFFFAOYSA-N
XLogP3.27
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502580
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509447
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 18127668
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 46606400) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is PXBUFZQACDOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-29(2)20-15-13-19(14-16-20)17-30(3)24(32)18-35-27(34)25-22-11-7-8-12-23(22)26(33)31(28-25)21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 46606400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).