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

C23H29BrN2O3 — CID 98691639

IUPAC4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
SMILESCCN(C(=O)c1cc(OC)c(Br)c(OC)c1)[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=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
InChIKeyVMRBFEVPGQPSCR-APWZRJJASA-N
MW461.40 g/mol
LogP4.76
Rot. Bonds7

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 Name4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
PubChem CID98691639
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name4-bromo-N-ethyl-3,5-dimethoxy-N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]benzamide
SMILESCCN(C(=O)c1cc(OC)c(Br)c(OC)c1)[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=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
InChIKeyVMRBFEVPGQPSCR-APWZRJJASA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).