4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide

C20H22BrN3O2 — CID 24979357

IUPAC4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H22BrN3O2/c21-16-9-7-15(8-10-16)20(26)22-12-11-19(25)23-17-5-1-2-6-18(17)24-13-3-4-14-24/h1-2,5-10H,3-4,11-14H2,(H,22,26)(H,23,25)
InChIKeyZTMCMNQXPFBCIQ-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.81
Rot. Bonds6

About 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide

4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide (PubChem CID 24979357) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide
PubChem CID24979357
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H22BrN3O2/c21-16-9-7-15(8-10-16)20(26)22-12-11-19(25)23-17-5-1-2-6-18(17)24-13-3-4-14-24/h1-2,5-10H,3-4,11-14H2,(H,22,26)(H,23,25)
InChIKeyZTMCMNQXPFBCIQ-UHFFFAOYSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide (CID 24979357) is 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide?
The InChIKey is ZTMCMNQXPFBCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c21-16-9-7-15(8-10-16)20(26)22-12-11-19(25)23-17-5-1-2-6-18(17)24-13-3-4-14-24/h1-2,5-10H,3-4,11-14H2,(H,22,26)(H,23,25).
What are the key properties of 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide?
4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide has a molecular weight of 416.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-(2-pyrrolidin-1-ylanilino)propyl]benzamide is sourced from PubChem (CID 24979357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).