N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C24H28N4O3 — CID 9437532

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O3/c1-15(2)13-28-23(30)19-12-7-6-11-18(19)22(26-28)24(31)27(5)14-20(29)25-21-16(3)9-8-10-17(21)4/h6-12,15H,13-14H2,1-5H3,(H,25,29)
InChIKeyJMNJAQRWRBMTDG-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.38
Rot. Bonds6

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 9437532) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID9437532
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O3/c1-15(2)13-28-23(30)19-12-7-6-11-18(19)22(26-28)24(31)27(5)14-20(29)25-21-16(3)9-8-10-17(21)4/h6-12,15H,13-14H2,1-5H3,(H,25,29)
InChIKeyJMNJAQRWRBMTDG-UHFFFAOYSA-N
XLogP3.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9418729
N-methyl-N-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51158160
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 26899002
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
CID 8503577
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46607636
3-(2-methylpropyl)-4-oxo-N-(2,4,6-trimethyl-3-pyridinyl)phthalazine-1-carboxamide
CID 78859773
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 111596732
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134054462
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9426072

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 9437532) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JMNJAQRWRBMTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15(2)13-28-23(30)19-12-7-6-11-18(19)22(26-28)24(31)27(5)14-20(29)25-21-16(3)9-8-10-17(21)4/h6-12,15H,13-14H2,1-5H3,(H,25,29).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9437532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).