4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide

C23H27ClN4O2 — CID 9327132

IUPAC4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2/c1-2-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-23(30)17-5-10-20(24)21(16-17)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)
InChIKeyXLYYNVLBBGMBNP-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.86
Rot. Bonds5

About 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide

4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 9327132) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID9327132
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2/c1-2-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-23(30)17-5-10-20(24)21(16-17)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30)
InChIKeyXLYYNVLBBGMBNP-UHFFFAOYSA-N
XLogP3.86
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 9327132) is 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is XLYYNVLBBGMBNP-UHFFFAOYSA-N. 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)17-5-10-20(24)21(16-17)28-11-3-4-22(28)29/h5-10,16H,2-4,11-15H2,1H3,(H,25,30).
What are the key properties of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide?
4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 426.95 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 9327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).