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

C20H21N5O4 — CID 71901750

IUPACN-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O4/c1-2-13-24-20(27)17-6-4-3-5-16(17)18(23-24)19(26)22-12-11-21-14-7-9-15(10-8-14)25(28)29/h3-10,21H,2,11-13H2,1H3,(H,22,26)
InChIKeyORYQUFBZLNCXSZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.56
Rot. Bonds8

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

N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 71901750) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID71901750
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O4/c1-2-13-24-20(27)17-6-4-3-5-16(17)18(23-24)19(26)22-12-11-21-14-7-9-15(10-8-14)25(28)29/h3-10,21H,2,11-13H2,1H3,(H,22,26)
InChIKeyORYQUFBZLNCXSZ-UHFFFAOYSA-N
XLogP2.56
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.56
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'}

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Related Compounds

N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55408070
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46524166
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
N-[4-(difluoromethylsulfonyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17404809
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 71901750) is N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is ORYQUFBZLNCXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-13-24-20(27)17-6-4-3-5-16(17)18(23-24)19(26)22-12-11-21-14-7-9-15(10-8-14)25(28)29/h3-10,21H,2,11-13H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.56, 8 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-propylphthalazine-1-carboxamide is sourced from PubChem (CID 71901750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).