4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide

C23H28ClN4O2+ — CID 9291780

IUPAC4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H27ClN4O2/c1-2-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-23(30)20-10-5-17(24)16-21(20)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)/p+1
InChIKeyWIHYCHZHTNOGOM-UHFFFAOYSA-O
MW427.96 g/mol
LogP2.44
Rot. Bonds5

About 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide

4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 9291780) has the molecular formula C23H28ClN4O2+ and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID9291780
Molecular FormulaC23H28ClN4O2+
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H27ClN4O2/c1-2-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-23(30)20-10-5-17(24)16-21(20)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)/p+1
InChIKeyWIHYCHZHTNOGOM-UHFFFAOYSA-O
XLogP2.44
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 52.44
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-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 38329748
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
N'-[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]-2,4-dimethylbenzohydrazide
CID 9084885
2,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686691
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-piperidin-1-ylbenzamide
CID 9083960
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9298756
4-chloro-N-(1-hydroxypentan-3-yl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 109479043
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 35853287
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29371044
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 55584627
3-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N,2-dimethylbenzamide
CID 55677245

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide (CID 9291780) is 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3N3CCCC3=O)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is WIHYCHZHTNOGOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27ClN4O2/c1-2-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-23(30)20-10-5-17(24)16-21(20)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)/p+1.
What are the key properties of 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 427.96 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 9291780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).