4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide

C20H24BrN3O — CID 16889266

IUPAC4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
SMILESCN1CCN(c2ccc(CCNC(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H24BrN3O/c1-23-12-14-24(15-13-23)19-8-2-16(3-9-19)10-11-22-20(25)17-4-6-18(21)7-5-17/h2-9H,10-15H2,1H3,(H,22,25)
InChIKeyNIJNRGVNTJYQHI-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.17
Rot. Bonds5

About 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide

4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide (PubChem CID 16889266) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
PubChem CID16889266
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
SMILESCN1CCN(c2ccc(CCNC(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H24BrN3O/c1-23-12-14-24(15-13-23)19-8-2-16(3-9-19)10-11-22-20(25)17-4-6-18(21)7-5-17/h2-9H,10-15H2,1H3,(H,22,25)
InChIKeyNIJNRGVNTJYQHI-UHFFFAOYSA-N
XLogP3.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
N-[2-(4-bromophenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 108902313
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
4-chloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889466
3,4-dichloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzamide
CID 16889710
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046101

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide (CID 16889266) is 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide is CN1CCN(c2ccc(CCNC(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide?
The InChIKey is NIJNRGVNTJYQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-23-12-14-24(15-13-23)19-8-2-16(3-9-19)10-11-22-20(25)17-4-6-18(21)7-5-17/h2-9H,10-15H2,1H3,(H,22,25).
What are the key properties of 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide?
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide has a molecular weight of 402.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 16889266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).