4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide

C23H30BrN3O2 — CID 44568226

IUPAC4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCN(C)CCCOc1ccc(CN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C23H30BrN3O2/c1-26(2)13-3-15-29-22-10-4-18(5-11-22)16-27-14-12-21(17-27)25-23(28)19-6-8-20(24)9-7-19/h4-11,21H,3,12-17H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyFBJCHFHVYRMSBS-OAQYLSRUSA-N
MW460.42 g/mol
LogP3.78
Rot. Bonds9

About 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide

4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 44568226) has the molecular formula C23H30BrN3O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID44568226
Molecular FormulaC23H30BrN3O2
Molecular Weight460.42 g/mol
Exact Mass459.15
IUPAC Name4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCN(C)CCCOc1ccc(CN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C23H30BrN3O2/c1-26(2)13-3-15-29-22-10-4-18(5-11-22)16-27-14-12-21(17-27)25-23(28)19-6-8-20(24)9-7-19/h4-11,21H,3,12-17H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyFBJCHFHVYRMSBS-OAQYLSRUSA-N
XLogP3.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 44568226) is 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide is CN(C)CCCOc1ccc(CN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is FBJCHFHVYRMSBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30BrN3O2/c1-26(2)13-3-15-29-22-10-4-18(5-11-22)16-27-14-12-21(17-27)25-23(28)19-6-8-20(24)9-7-19/h4-11,21H,3,12-17H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide?
4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 460.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44568226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).