4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide

C23H29BrN2O3 — CID 98691639

About 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide

4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide (PubChem CID 98691639) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 98691639
• Molecular Formula: C23H29BrN2O3
• Molecular Weight: 461.40 g/mol
• Exact Mass: 460.14
• IUPAC Name: 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
• SMILES: CCN(C(=O)c1cc(OC)c(Br)c(OC)c1)[C@H]1CCN([C@H](C)c2ccccc2)C1
• InChI: InChI=1S/C23H29BrN2O3/c1-5-26(23(27)18-13-20(28-3)22(24)21(14-18)29-4)19-11-12-25(15-19)16(2)17-9-7-6-8-10-17/h6-10,13-14,16,19H,5,11-12,15H2,1-4H3/t16-,19+/m1/s1
• InChIKey: VMRBFEVPGQPSCR-APWZRJJASA-N
• XLogP: 4.76
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide (CID 98691639) is 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide is CCN(C(=O)c1cc(OC)c(Br)c(OC)c1)[C@H]1CCN([C@H](C)c2ccccc2)C1.

What is the InChIKey of 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide?

The InChIKey is VMRBFEVPGQPSCR-APWZRJJASA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-5-26(23(27)18-13-20(28-3)22(24)21(14-18)29-4)19-11-12-25(15-19)16(2)17-9-7-6-8-10-17/h6-10,13-14,16,19H,5,11-12,15H2,1-4H3/t16-,19+/m1/s1.

What are the key properties of 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide?

4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 461.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 98691639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).