N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

C18H26BrN3O2 — CID 108960985

IUPACN-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C18H26BrN3O2/c1-5-21-8-10-22(11-9-21)17(24)18(3,4)16(23)20-15-7-6-14(19)12-13(15)2/h6-7,12H,5,8-11H2,1-4H3,(H,20,23)
InChIKeyAOKJBDCJTUIZOD-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.89
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108960985) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108960985
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C18H26BrN3O2/c1-5-21-8-10-22(11-9-21)17(24)18(3,4)16(23)20-15-7-6-14(19)12-13(15)2/h6-7,12H,5,8-11H2,1-4H3,(H,20,23)
InChIKeyAOKJBDCJTUIZOD-UHFFFAOYSA-N
XLogP2.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958504
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959255
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108960915
N-(2-ethylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960926
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965347
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
2-amino-N-(4-bromo-2-methylphenyl)-2-methylbutanamide
CID 79791633
N-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960941
ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate
CID 3721507
N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944464
N-(3-acetylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960966

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108960985) is N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is CCN1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Br)cc2C)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is AOKJBDCJTUIZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-5-21-8-10-22(11-9-21)17(24)18(3,4)16(23)20-15-7-6-14(19)12-13(15)2/h6-7,12H,5,8-11H2,1-4H3,(H,20,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 396.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108960985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).