1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C22H26BrN3O3 — CID 55857863

IUPAC1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCOc1ccc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-25(2)10-11-29-20-8-6-16(7-9-20)14-24-22(28)17-12-21(27)26(15-17)19-5-3-4-18(23)13-19/h3-9,13,17H,10-12,14-15H2,1-2H3,(H,24,28)
InChIKeyMPUNGSWEBQWAKA-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.06
Rot. Bonds8

About 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55857863) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55857863
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCOc1ccc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-25(2)10-11-29-20-8-6-16(7-9-20)14-24-22(28)17-12-21(27)26(15-17)19-5-3-4-18(23)13-19/h3-9,13,17H,10-12,14-15H2,1-2H3,(H,24,28)
InChIKeyMPUNGSWEBQWAKA-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
1-(3-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50838280
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122322579
(3R)-1-(3-acetamidophenyl)-N-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727158
(3R)-1-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 28892382
1-(3-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 46581333
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55559152
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
(3R)-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375419
(3R)-1-(3-methylphenyl)-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017611

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 55857863) is 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CN(C)CCOc1ccc(CNC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MPUNGSWEBQWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-25(2)10-11-29-20-8-6-16(7-9-20)14-24-22(28)17-12-21(27)26(15-17)19-5-3-4-18(23)13-19/h3-9,13,17H,10-12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55857863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).