N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C21H20BrN3O3 — CID 55973948

IUPACN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C21H20BrN3O3/c22-15-6-3-5-14(11-15)21(9-4-10-21)13-23-18(26)12-25-20(28)17-8-2-1-7-16(17)19(27)24-25/h1-3,5-8,11H,4,9-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyMGBDSCMYEVDTNK-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.69
Rot. Bonds5

About N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 55973948) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID55973948
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C21H20BrN3O3/c22-15-6-3-5-14(11-15)21(9-4-10-21)13-23-18(26)12-25-20(28)17-8-2-1-7-16(17)19(27)24-25/h1-3,5-8,11H,4,9-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyMGBDSCMYEVDTNK-UHFFFAOYSA-N
XLogP2.69
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119744834
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1H-imidazol-2-yl)acetamide
CID 138034170
N-(cyclobutylmethyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38656580
4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256039
N-[3-[[1-(3-bromophenyl)cyclobutyl]methylamino]-3-oxopropyl]-2-methylbenzamide
CID 55975233
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 4786503
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
CID 26757705
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 71883611

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 55973948) is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is MGBDSCMYEVDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c22-15-6-3-5-14(11-15)21(9-4-10-21)13-23-18(26)12-25-20(28)17-8-2-1-7-16(17)19(27)24-25/h1-3,5-8,11H,4,9-10,12-13H2,(H,23,26)(H,24,27).
What are the key properties of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 442.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 55973948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).