N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide

C18H22BrN3O — CID 4787151

IUPACN-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCC2c2cccn2C)c(Br)c1
InChIInChI=1S/C18H22BrN3O/c1-13-7-8-15(14(19)11-13)20-18(23)12-22-10-4-6-17(22)16-5-3-9-21(16)2/h3,5,7-9,11,17H,4,6,10,12H2,1-2H3,(H,20,23)
InChIKeyYPRSNCOXMZLNFJ-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.87
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide

N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide (PubChem CID 4787151) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
PubChem CID4787151
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCC2c2cccn2C)c(Br)c1
InChIInChI=1S/C18H22BrN3O/c1-13-7-8-15(14(19)11-13)20-18(23)12-22-10-4-6-17(22)16-5-3-9-21(16)2/h3,5,7-9,11,17H,4,6,10,12H2,1-2H3,(H,20,23)
InChIKeyYPRSNCOXMZLNFJ-UHFFFAOYSA-N
XLogP3.87
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide (CID 4787151) is N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide is Cc1ccc(NC(=O)CN2CCCC2c2cccn2C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is YPRSNCOXMZLNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-7-8-15(14(19)11-13)20-18(23)12-22-10-4-6-17(22)16-5-3-9-21(16)2/h3,5,7-9,11,17H,4,6,10,12H2,1-2H3,(H,20,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 376.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 4787151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).