2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

C19H19N5O4 — CID 9309082

IUPAC2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCn1nc(CC(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C19H19N5O4/c1-23-19(26)16-5-3-2-4-15(16)17(22-23)12-18(25)21-11-10-20-13-6-8-14(9-7-13)24(27)28/h2-9,20H,10-12H2,1H3,(H,21,25)
InChIKeyXNLFGBMHYCTVFO-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.61
Rot. Bonds7

About 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 9309082) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
PubChem CID9309082
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCn1nc(CC(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C19H19N5O4/c1-23-19(26)16-5-3-2-4-15(16)17(22-23)12-18(25)21-11-10-20-13-6-8-14(9-7-13)24(27)28/h2-9,20H,10-12H2,1H3,(H,21,25)
InChIKeyXNLFGBMHYCTVFO-UHFFFAOYSA-N
XLogP1.61
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 71901750
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55408070
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90490019
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41493030
N-(2-cyclopentylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 32542356
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808
N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 41262843
2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide
CID 46415646
N-[2-(methylamino)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 120831381
2-naphthalen-2-yl-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308928
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (CID 9309082) is 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is Cn1nc(CC(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?
The InChIKey is XNLFGBMHYCTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-23-19(26)16-5-3-2-4-15(16)17(22-23)12-18(25)21-11-10-20-13-6-8-14(9-7-13)24(27)28/h2-9,20H,10-12H2,1H3,(H,21,25).
What are the key properties of 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 381.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).