3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

C25H24BrN3O2 — CID 2215467

IUPAC3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Br)c4)cc3)CC2)cc1
InChIInChI=1S/C25H24BrN3O2/c1-18-5-7-19(8-6-18)25(31)29-15-13-28(14-16-29)23-11-9-22(10-12-23)27-24(30)20-3-2-4-21(26)17-20/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyJWYUBMLGOJYWBT-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.97
Rot. Bonds4

About 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 2215467) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID2215467
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Br)c4)cc3)CC2)cc1
InChIInChI=1S/C25H24BrN3O2/c1-18-5-7-19(8-6-18)25(31)29-15-13-28(14-16-29)23-11-9-22(10-12-23)27-24(30)20-3-2-4-21(26)17-20/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyJWYUBMLGOJYWBT-UHFFFAOYSA-N
XLogP4.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
2,6-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23095359
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 2215467) is 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Br)c4)cc3)CC2)cc1.
What is the InChIKey of 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is JWYUBMLGOJYWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c1-18-5-7-19(8-6-18)25(31)29-15-13-28(14-16-29)23-11-9-22(10-12-23)27-24(30)20-3-2-4-21(26)17-20/h2-12,17H,13-16H2,1H3,(H,27,30).
What are the key properties of 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 478.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 2215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).