N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide

C25H20BrN3O4 — CID 18408659

IUPACN-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide
SMILESO=C1NC(=O)C(c2ccccc2)(N(Cc2ccccc2)C(=O)Cc2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C25H20BrN3O4/c26-20-13-7-10-18(14-20)15-21(30)29(16-17-8-3-1-4-9-17)25(19-11-5-2-6-12-19)22(31)27-24(33)28-23(25)32/h1-14H,15-16H2,(H2,27,28,31,32,33)
InChIKeyKTXJOAAGLNHOJJ-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.28
Rot. Bonds6

About N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide

N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide (PubChem CID 18408659) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide
PubChem CID18408659
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC NameN-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide
SMILESO=C1NC(=O)C(c2ccccc2)(N(Cc2ccccc2)C(=O)Cc2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C25H20BrN3O4/c26-20-13-7-10-18(14-20)15-21(30)29(16-17-8-3-1-4-9-17)25(19-11-5-2-6-12-19)22(31)27-24(33)28-23(25)32/h1-14H,15-16H2,(H2,27,28,31,32,33)
InChIKeyKTXJOAAGLNHOJJ-UHFFFAOYSA-N
XLogP3.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-N-methyl-N-phenylacetamide
CID 22341541
2-(3-bromophenyl)-N-ethyl-N-phenylacetamide
CID 113098483
2-(3-bromophenyl)acetate
CID 3608673
2-(3-bromophenyl)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide
CID 98127581
2-(3-bromophenyl)acetamide
CID 11736027
N-benzyl-N-[(3-bromophenyl)methyl]formamide
CID 87851902
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
2-(3-bromophenyl)-N-(2-bromopropyl)-N-methylacetamide
CID 80665086
2-(3-bromophenyl)-N-methyl-N-[6-(methylamino)-3-pyridinyl]acetamide
CID 115268555
bromo 2-(3-bromophenyl)acetate
CID 174910278
2-[4-[2-(3-bromophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702256
2-(3-bromophenyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107735949

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide?
The IUPAC name of N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide (CID 18408659) is N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide is O=C1NC(=O)C(c2ccccc2)(N(Cc2ccccc2)C(=O)Cc2cccc(Br)c2)C(=O)N1.
What is the InChIKey of N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide?
The InChIKey is KTXJOAAGLNHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c26-20-13-7-10-18(14-20)15-21(30)29(16-17-8-3-1-4-9-17)25(19-11-5-2-6-12-19)22(31)27-24(33)28-23(25)32/h1-14H,15-16H2,(H2,27,28,31,32,33).
What are the key properties of N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide?
N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide has a molecular weight of 506.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromophenyl)-N-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)acetamide is sourced from PubChem (CID 18408659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).