N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide

C23H27N4O+ — CID 9326856

IUPACN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3cccc(-n4cccc4)c3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-2-25-14-16-27(17-15-25)21-10-8-20(9-11-21)24-23(28)19-6-5-7-22(18-19)26-12-3-4-13-26/h3-13,18H,2,14-17H2,1H3,(H,24,28)/p+1
InChIKeyCCEAAEVZVSJTQW-UHFFFAOYSA-O
MW375.50 g/mol
LogP2.45
Rot. Bonds5

About N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide

N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide (PubChem CID 9326856) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
PubChem CID9326856
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3cccc(-n4cccc4)c3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-2-25-14-16-27(17-15-25)21-10-8-20(9-11-21)24-23(28)19-6-5-7-22(18-19)26-12-3-4-13-26/h3-13,18H,2,14-17H2,1H3,(H,24,28)/p+1
InChIKeyCCEAAEVZVSJTQW-UHFFFAOYSA-O
XLogP2.45
TPSA41.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
N-(4-methylsulfonylphenyl)-3-pyrrol-1-ylbenzamide
CID 60605662
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
methyl 2-chloro-5-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 34160976
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9298756
N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 110302002
N-(3-fluorophenyl)-3-pyrrol-1-ylbenzamide
CID 16610347
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide (CID 9326856) is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(-n4cccc4)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide?
The InChIKey is CCEAAEVZVSJTQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O/c1-2-25-14-16-27(17-15-25)21-10-8-20(9-11-21)24-23(28)19-6-5-7-22(18-19)26-12-3-4-13-26/h3-13,18H,2,14-17H2,1H3,(H,24,28)/p+1.
What are the key properties of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide?
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide has a molecular weight of 375.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 9326856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).