N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide

C27H27N3O3 — CID 123356670

IUPACN-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide
SMILESCCc1ccc(N(CC)C(=O)Cn2nc(-c3ccc(CO)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-19-11-15-22(16-12-19)29(4-2)25(32)17-30-27(33)24-8-6-5-7-23(24)26(28-30)21-13-9-20(18-31)10-14-21/h5-16,31H,3-4,17-18H2,1-2H3
InChIKeyUPKJOWJWPZUARM-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.17
Rot. Bonds7

About N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide

N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide (PubChem CID 123356670) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide
PubChem CID123356670
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide
SMILESCCc1ccc(N(CC)C(=O)Cn2nc(-c3ccc(CO)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-19-11-15-22(16-12-19)29(4-2)25(32)17-30-27(33)24-8-6-5-7-23(24)26(28-30)21-13-9-20(18-31)10-14-21/h5-16,31H,3-4,17-18H2,1-2H3
InChIKeyUPKJOWJWPZUARM-UHFFFAOYSA-N
XLogP4.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-(2-methylprop-2-enyl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
CID 50976165
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-ethyl-N-(4-ethylphenyl)acetamide
CID 51046752
N-ethyl-N-(4-methoxyphenyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 20875976
3-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362694
2-[7-butyl-1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-ethyl-N-(4-ethylphenyl)acetamide
CID 131992015
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
N-methyl-2-(1-oxo-4-phenylphthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 70782826
4-(4-bromophenyl)-2-phenacylphthalazin-1-one
CID 22333327
N-ethyl-N-(4-ethylphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046823

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide (CID 123356670) is N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide is CCc1ccc(N(CC)C(=O)Cn2nc(-c3ccc(CO)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide?
The InChIKey is UPKJOWJWPZUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-19-11-15-22(16-12-19)29(4-2)25(32)17-30-27(33)24-8-6-5-7-23(24)26(28-30)21-13-9-20(18-31)10-14-21/h5-16,31H,3-4,17-18H2,1-2H3.
What are the key properties of N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide?
N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-ethylphenyl)-2-[4-[4-(hydroxymethyl)phenyl]-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 123356670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).