1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea

C24H29BrN4O3 — CID 42706719

IUPAC1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H29BrN4O3/c1-16(2)21(27-24(32)26-20-11-7-10-19(25)14-20)23(31)28-12-13-29(17(3)15-28)22(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H2,26,27,32)
InChIKeyWQLOPRNJKPXBDD-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.97
Rot. Bonds5

About 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea

1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea (PubChem CID 42706719) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
PubChem CID42706719
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Name1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H29BrN4O3/c1-16(2)21(27-24(32)26-20-11-7-10-19(25)14-20)23(31)28-12-13-29(17(3)15-28)22(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H2,26,27,32)
InChIKeyWQLOPRNJKPXBDD-UHFFFAOYSA-N
XLogP3.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42708578
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
CID 42707714
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 42706655
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea (CID 42706719) is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea is CC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.
What is the InChIKey of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea?
The InChIKey is WQLOPRNJKPXBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-16(2)21(27-24(32)26-20-11-7-10-19(25)14-20)23(31)28-12-13-29(17(3)15-28)22(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea?
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea has a molecular weight of 501.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 42706719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).