3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide

C18H25N3O2 — CID 2107725

IUPAC3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C18H25N3O2/c1-4-7-12-21-18(23)15-11-9-8-10-14(15)16(20-21)17(22)19-13(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,19,22)
InChIKeyJVXFXPJRHXGCQF-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.12
Rot. Bonds7

About 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide

3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide (PubChem CID 2107725) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
PubChem CID2107725
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NC(CC)CC)c2ccccc2c1=O
InChIInChI=1S/C18H25N3O2/c1-4-7-12-21-18(23)15-11-9-8-10-14(15)16(20-21)17(22)19-13(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,19,22)
InChIKeyJVXFXPJRHXGCQF-UHFFFAOYSA-N
XLogP3.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119585481
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55907985
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide (CID 2107725) is 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide is CCCCn1nc(C(=O)NC(CC)CC)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
The InChIKey is JVXFXPJRHXGCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-7-12-21-18(23)15-11-9-8-10-14(15)16(20-21)17(22)19-13(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3,(H,19,22).
What are the key properties of 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide?
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide is sourced from PubChem (CID 2107725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).