4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide

C19H23BrN3O+ — CID 7106083

IUPAC4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C19H22BrN3O/c1-2-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,21,24)/p+1
InChIKeyDGWSZCRTNVDOBI-UHFFFAOYSA-O
MW389.32 g/mol
LogP2.43
Rot. Bonds4

About 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide

4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide (PubChem CID 7106083) has the molecular formula C19H23BrN3O+ and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
PubChem CID7106083
Molecular FormulaC19H23BrN3O+
Molecular Weight389.32 g/mol
Exact Mass388.10
IUPAC Name4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C19H22BrN3O/c1-2-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,21,24)/p+1
InChIKeyDGWSZCRTNVDOBI-UHFFFAOYSA-O
XLogP2.43
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
CID 9326856
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 3494423
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9298756
N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
CID 160949316
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
4-bromo-N-[4-(3-methoxypiperidin-1-yl)phenyl]benzamide
CID 121141656

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide (CID 7106083) is 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The InChIKey is DGWSZCRTNVDOBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22BrN3O/c1-2-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,21,24)/p+1.
What are the key properties of 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide has a molecular weight of 389.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide is sourced from PubChem (CID 7106083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).