2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid

C22H24ClN3O3 — CID 70868140

IUPAC2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
SMILESCN(CCCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)CC(=O)O
InChIInChI=1S/C22H24ClN3O3/c1-25(15-21(27)28)12-4-5-13-26-22(29)19-7-3-2-6-18(19)20(24-26)14-16-8-10-17(23)11-9-16/h2-3,6-11H,4-5,12-15H2,1H3,(H,27,28)
InChIKeyVVJYVXSFOCQFBU-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.44
Rot. Bonds9

About 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid

2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid (PubChem CID 70868140) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
PubChem CID70868140
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
SMILESCN(CCCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)CC(=O)O
InChIInChI=1S/C22H24ClN3O3/c1-25(15-21(27)28)12-4-5-13-26-22(29)19-7-3-2-6-18(19)20(24-26)14-16-8-10-17(23)11-9-16/h2-3,6-11H,4-5,12-15H2,1H3,(H,27,28)
InChIKeyVVJYVXSFOCQFBU-UHFFFAOYSA-N
XLogP3.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[2-(diethylamino)ethyl]phthalazin-1-one
CID 3529139
tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
CID 67402903
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 24960659
2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
CID 110187169
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
CID 52937119
4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one
CID 3057180
2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 15959123
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
CID 67405768
N-[3-[1-[3-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 71726848
4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride
CID 110183550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid?
The IUPAC name of 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid (CID 70868140) is 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid is CN(CCCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)CC(=O)O.
What is the InChIKey of 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid?
The InChIKey is VVJYVXSFOCQFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-25(15-21(27)28)12-4-5-13-26-22(29)19-7-3-2-6-18(19)20(24-26)14-16-8-10-17(23)11-9-16/h2-3,6-11H,4-5,12-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid?
2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid has a molecular weight of 413.91 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid is sourced from PubChem (CID 70868140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).