4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide

C17H23BrN2O — CID 67776004

IUPAC4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C(CN1CCCC1)C1CC1
InChIInChI=1S/C17H23BrN2O/c1-19(17(21)14-6-8-15(18)9-7-14)16(13-4-5-13)12-20-10-2-3-11-20/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyZVRIDOQIUOLHOR-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.40
Rot. Bonds5

About 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide

4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide (PubChem CID 67776004) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide
PubChem CID67776004
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C(CN1CCCC1)C1CC1
InChIInChI=1S/C17H23BrN2O/c1-19(17(21)14-6-8-15(18)9-7-14)16(13-4-5-13)12-20-10-2-3-11-20/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyZVRIDOQIUOLHOR-UHFFFAOYSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-N-methylbenzamide
CID 67773636
N-[2-(azetidin-1-yl)-1-cyclopropylethyl]-4-chloro-N-methylbenzamide
CID 67775255
N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid
CID 173339527
3-chloro-N-[1-cyclopropyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67774174
3-chloro-N-[1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 67773815
3-chloro-N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N-methylbenzamide
CID 57345483
N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 161098228
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 67772275
N-[1-cyclopropyl-2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)ethyl]-N,3,4-trimethylbenzamide
CID 67773950
N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]-4-propan-2-ylbenzamide
CID 67774408
4-bromo-N-[(2S)-1-(3-hydroxyazetidin-1-yl)pentan-2-yl]-N-methylbenzamide
CID 57345461
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N,3-dimethylbenzamide
CID 67772346

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide?
The IUPAC name of 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide (CID 67776004) is 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide is CN(C(=O)c1ccc(Br)cc1)C(CN1CCCC1)C1CC1.
What is the InChIKey of 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide?
The InChIKey is ZVRIDOQIUOLHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-19(17(21)14-6-8-15(18)9-7-14)16(13-4-5-13)12-20-10-2-3-11-20/h6-9,13,16H,2-5,10-12H2,1H3.
What are the key properties of 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide?
4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide has a molecular weight of 351.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclopropyl-2-pyrrolidin-1-ylethyl)-N-methylbenzamide is sourced from PubChem (CID 67776004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).