N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C22H25N5O4 — CID 55408070

IUPACN-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N5O4/c1-2-3-6-15-26-22(29)19-8-5-4-7-18(19)20(25-26)21(28)24-14-13-23-16-9-11-17(12-10-16)27(30)31/h4-5,7-12,23H,2-3,6,13-15H2,1H3,(H,24,28)
InChIKeyLUAYISDSSTUKCF-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.34
Rot. Bonds10

About N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55408070) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55408070
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N5O4/c1-2-3-6-15-26-22(29)19-8-5-4-7-18(19)20(25-26)21(28)24-14-13-23-16-9-11-17(12-10-16)27(30)31/h4-5,7-12,23H,2-3,6,13-15H2,1H3,(H,24,28)
InChIKeyLUAYISDSSTUKCF-UHFFFAOYSA-N
XLogP3.34
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.34
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 N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide 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-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55408070) is N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is LUAYISDSSTUKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-2-3-6-15-26-22(29)19-8-5-4-7-18(19)20(25-26)21(28)24-14-13-23-16-9-11-17(12-10-16)27(30)31/h4-5,7-12,23H,2-3,6,13-15H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).