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

C18H16BrN3O3 — CID 9416461

IUPACN-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O3/c1-21(10-12-6-8-13(19)9-7-12)16(23)11-22-18(25)15-5-3-2-4-14(15)17(24)20-22/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyNMWHVYSQYNWZNL-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.11
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (PubChem CID 9416461) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
PubChem CID9416461
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC NameN-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O3/c1-21(10-12-6-8-13(19)9-7-12)16(23)11-22-18(25)15-5-3-2-4-14(15)17(24)20-22/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyNMWHVYSQYNWZNL-UHFFFAOYSA-N
XLogP2.11
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9417568
4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511675
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 40709624
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 26959350
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294307
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 42988064
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (CID 9416461) is N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is CN(Cc1ccc(Br)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The InChIKey is NMWHVYSQYNWZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-21(10-12-6-8-13(19)9-7-12)16(23)11-22-18(25)15-5-3-2-4-14(15)17(24)20-22/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide has a molecular weight of 402.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is sourced from PubChem (CID 9416461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).