N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide

C19H27N3O2 — CID 78796231

IUPACN-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(C)CCCC)c2ccccc2c1=O
InChIInChI=1S/C19H27N3O2/c1-4-6-10-14-22-18(23)16-12-9-8-11-15(16)17(20-22)19(24)21(3)13-7-5-2/h8-9,11-12H,4-7,10,13-14H2,1-3H3
InChIKeyCADAFKORODYMKH-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.46
Rot. Bonds8

About N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide

N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 78796231) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID78796231
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(C)CCCC)c2ccccc2c1=O
InChIInChI=1S/C19H27N3O2/c1-4-6-10-14-22-18(23)16-12-9-8-11-15(16)17(20-22)19(24)21(3)13-7-5-2/h8-9,11-12H,4-7,10,13-14H2,1-3H3
InChIKeyCADAFKORODYMKH-UHFFFAOYSA-N
XLogP3.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-(1-aminopropan-2-yl)-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119581362
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78781512
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55689000
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 26826362
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide (CID 78796231) is N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)N(C)CCCC)c2ccccc2c1=O.
What is the InChIKey of N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is CADAFKORODYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-6-10-14-22-18(23)16-12-9-8-11-15(16)17(20-22)19(24)21(3)13-7-5-2/h8-9,11-12H,4-7,10,13-14H2,1-3H3.
What are the key properties of N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide?
N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 78796231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).