N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C22H33N3O2 — CID 55689000

IUPACN-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC)CC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C22H33N3O2/c1-5-9-12-15-25-21(26)19-14-11-10-13-18(19)20(23-25)22(27)24(8-4)16-17(6-2)7-3/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3
InChIKeyZGHHSFVSDPZFLX-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.49
Rot. Bonds10

About N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55689000) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55689000
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC)CC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C22H33N3O2/c1-5-9-12-15-25-21(26)19-14-11-10-13-18(19)20(23-25)22(27)24(8-4)16-17(6-2)7-3/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3
InChIKeyZGHHSFVSDPZFLX-UHFFFAOYSA-N
XLogP4.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.49
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-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78796231
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
N-(1-aminopropan-2-yl)-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119581362
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
CID 135932294
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78781512
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55689000) is N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)N(CC)CC(CC)CC)c2ccccc2c1=O.
What is the InChIKey of N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is ZGHHSFVSDPZFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-5-9-12-15-25-21(26)19-14-11-10-13-18(19)20(23-25)22(27)24(8-4)16-17(6-2)7-3/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3.
What are the key properties of N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55689000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).