3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide

C19H27N4O3+ — CID 9120294

IUPAC3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C19H26N4O3/c1-2-3-9-23-19(25)16-7-5-4-6-15(16)17(21-23)18(24)20-8-10-22-11-13-26-14-12-22/h4-7H,2-3,8-14H2,1H3,(H,20,24)/p+1
InChIKeyWFWYGDGVTXODLK-UHFFFAOYSA-O
MW359.45 g/mol
LogP-0.16
Rot. Bonds7

About 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide

3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide (PubChem CID 9120294) has the molecular formula C19H27N4O3+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
PubChem CID9120294
Molecular FormulaC19H27N4O3+
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C19H26N4O3/c1-2-3-9-23-19(25)16-7-5-4-6-15(16)17(21-23)18(24)20-8-10-22-11-13-26-14-12-22/h4-7H,2-3,8-14H2,1H3,(H,20,24)/p+1
InChIKeyWFWYGDGVTXODLK-UHFFFAOYSA-O
XLogP-0.16
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
CID 8747612
3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
CID 9463679
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
3-(2-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 3712402
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9118962
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide (CID 9120294) is 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WFWYGDGVTXODLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O3/c1-2-3-9-23-19(25)16-7-5-4-6-15(16)17(21-23)18(24)20-8-10-22-11-13-26-14-12-22/h4-7H,2-3,8-14H2,1H3,(H,20,24)/p+1.
What are the key properties of 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide?
3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 359.45 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9120294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).