N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide

C18H22BrN3O3 — CID 55912619

IUPACN-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)N(Cc2cccc(Br)c2)C2CC2)C(=O)C1=O
InChIInChI=1S/C18H22BrN3O3/c1-2-20-8-9-21(18(25)17(20)24)12-16(23)22(15-6-7-15)11-13-4-3-5-14(19)10-13/h3-5,10,15H,2,6-9,11-12H2,1H3
InChIKeyBEZYGGVEAADXIN-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.63
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide

N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide (PubChem CID 55912619) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
PubChem CID55912619
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)N(Cc2cccc(Br)c2)C2CC2)C(=O)C1=O
InChIInChI=1S/C18H22BrN3O3/c1-2-20-8-9-21(18(25)17(20)24)12-16(23)22(15-6-7-15)11-13-4-3-5-14(19)10-13/h3-5,10,15H,2,6-9,11-12H2,1H3
InChIKeyBEZYGGVEAADXIN-UHFFFAOYSA-N
XLogP1.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide;hydrochloride
CID 119715240
N'-[(3-bromophenyl)methyl]-N'-cyclopropyl-N,N-dipropylpentanediamide
CID 56539357
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 55583180
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119715258
3-(2-aminophenyl)-N-[(3-bromophenyl)methyl]-N-cyclopropylpropanamide;hydrochloride
CID 120608805
N-[(3-bromophenyl)methyl]-N-cyclopropyl-5-(methoxymethyl)furan-2-carboxamide
CID 78851933
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(2,4-difluorophenoxy)acetamide
CID 55596434
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
CID 55594001
N-(3-aminopropyl)-N-benzyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 120649665
1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017674
N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
CID 166421492

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide (CID 55912619) is N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide is CCN1CCN(CC(=O)N(Cc2cccc(Br)c2)C2CC2)C(=O)C1=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The InChIKey is BEZYGGVEAADXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-2-20-8-9-21(18(25)17(20)24)12-16(23)22(15-6-7-15)11-13-4-3-5-14(19)10-13/h3-5,10,15H,2,6-9,11-12H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide has a molecular weight of 408.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide is sourced from PubChem (CID 55912619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).