4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one

C25H33N3O2 — CID 3057180

IUPAC4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one
SMILESCCCCOc1ccc(Cc2nn(CCN(CC)CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H33N3O2/c1-4-7-18-30-21-14-12-20(13-15-21)19-24-22-10-8-9-11-23(22)25(29)28(26-24)17-16-27(5-2)6-3/h8-15H,4-7,16-19H2,1-3H3
InChIKeyOWMQJKKXJLZFQD-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.51
Rot. Bonds11

About 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one

4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one (PubChem CID 3057180) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one
PubChem CID3057180
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one
SMILESCCCCOc1ccc(Cc2nn(CCN(CC)CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H33N3O2/c1-4-7-18-30-21-14-12-20(13-15-21)19-24-22-10-8-9-11-23(22)25(29)28(26-24)17-16-27(5-2)6-3/h8-15H,4-7,16-19H2,1-3H3
InChIKeyOWMQJKKXJLZFQD-UHFFFAOYSA-N
XLogP4.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
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
2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 15959123
2-[2-(diethylamino)ethyl]-4-methylphthalazin-1-one;hydrochloride
CID 3057183
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
CID 70868140
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
N-[(4-ethoxyphenyl)methyl]-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 20875995
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;dihydrochloride
CID 52937832
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049418

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one?
The IUPAC name of 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one (CID 3057180) is 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one is CCCCOc1ccc(Cc2nn(CCN(CC)CC)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one?
The InChIKey is OWMQJKKXJLZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-7-18-30-21-14-12-20(13-15-21)19-24-22-10-8-9-11-23(22)25(29)28(26-24)17-16-27(5-2)6-3/h8-15H,4-7,16-19H2,1-3H3.
What are the key properties of 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one?
4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one has a molecular weight of 407.56 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methyl]-2-[2-(diethylamino)ethyl]phthalazin-1-one is sourced from PubChem (CID 3057180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).