N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C15H20BrN3O2 — CID 108944464

IUPACN-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCc1cc(Br)ccc1NC(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20BrN3O2/c1-11-9-12(16)3-4-13(11)17-14(20)10-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeySAGKVBMTJAMPQI-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.86
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944464) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944464
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCc1cc(Br)ccc1NC(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20BrN3O2/c1-11-9-12(16)3-4-13(11)17-14(20)10-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeySAGKVBMTJAMPQI-UHFFFAOYSA-N
XLogP1.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.86
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-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
N-(4-bromo-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108953321
N-(4-bromo-2-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134283
N-(4-bromo-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086253
N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55876098
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
N-(4-bromo-2-methylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110863034
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
3-(5-bromo-2-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 175640093
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944475
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108944464) is N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is Cc1cc(Br)ccc1NC(=O)CC(=O)N1CCN(C)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is SAGKVBMTJAMPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-11-9-12(16)3-4-13(11)17-14(20)10-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 354.25 g/mol, XLogP of 1.86, 3 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-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).