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

C21H24BrN3O2 — CID 42952883

IUPAC1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H24BrN3O2/c1-24(2)13-16-7-4-3-6-15(16)12-23-21(27)17-10-20(26)25(14-17)19-9-5-8-18(22)11-19/h3-9,11,17H,10,12-14H2,1-2H3,(H,23,27)
InChIKeyXARPHBSKSNKWSX-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.18
Rot. Bonds6

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

1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 42952883) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID42952883
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H24BrN3O2/c1-24(2)13-16-7-4-3-6-15(16)12-23-21(27)17-10-20(26)25(14-17)19-9-5-8-18(22)11-19/h3-9,11,17H,10,12-14H2,1-2H3,(H,23,27)
InChIKeyXARPHBSKSNKWSX-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635
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-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55857863
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122322579
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
(3R)-1-cyclopentyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95594183
(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 100696324
(3R)-1-(3-bromophenyl)-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 37183309
(3R)-1-(3-acetamidophenyl)-N-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727158
(3S)-N-[(2-methylphenyl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978837

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 42952883) is 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CN(C)Cc1ccccc1CNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XARPHBSKSNKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-24(2)13-16-7-4-3-6-15(16)12-23-21(27)17-10-20(26)25(14-17)19-9-5-8-18(22)11-19/h3-9,11,17H,10,12-14H2,1-2H3,(H,23,27).
What are the key properties of 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).