N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C23H26N4O4 — CID 9418729

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O4/c1-15(2)13-27-22(29)19-11-6-5-10-18(19)21(25-27)23(30)26(3)14-20(28)24-16-8-7-9-17(12-16)31-4/h5-12,15H,13-14H2,1-4H3,(H,24,28)
InChIKeyPKNLCHFBJOVHQY-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.77
Rot. Bonds7

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

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 9418729) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID9418729
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O4/c1-15(2)13-27-22(29)19-11-6-5-10-18(19)21(25-27)23(30)26(3)14-20(28)24-16-8-7-9-17(12-16)31-4/h5-12,15H,13-14H2,1-4H3,(H,24,28)
InChIKeyPKNLCHFBJOVHQY-UHFFFAOYSA-N
XLogP2.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9437532
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134054462
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 26899002
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119421583
N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030708
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 31927837
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 9418729) is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is COc1cccc(NC(=O)CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is PKNLCHFBJOVHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15(2)13-27-22(29)19-11-6-5-10-18(19)21(25-27)23(30)26(3)14-20(28)24-16-8-7-9-17(12-16)31-4/h5-12,15H,13-14H2,1-4H3,(H,24,28).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9418729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).