3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

C20H23BrN2O2 — CID 4881398

IUPAC3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(Br)c2)N2CCCC2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-25-18-9-7-15(8-10-18)19(23-11-2-3-12-23)14-22-20(24)16-5-4-6-17(21)13-16/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKeyRGDNNHVBAWSEKK-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.02
Rot. Bonds6

About 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 4881398) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID4881398
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(Br)c2)N2CCCC2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-25-18-9-7-15(8-10-18)19(23-11-2-3-12-23)14-22-20(24)16-5-4-6-17(21)13-16/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKeyRGDNNHVBAWSEKK-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-bromophenyl)-1-(4-(4-methoxybenzoyl)piperazin-1-yl)prop-2-en-1-one
CID 36295259
PF-429242
CID 23661637
4-methoxy-N-(3-phenylpropyl)benzamide
CID 1744311
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
CID 5323852
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 14762912
2-Bromo-N-(2-(4-propylphenoxy)ethyl)benzamide
CID 2302649
Cyclohexylalanine derived inhibitor, 22
CID 23647724
Cyclohexylalanine derived inhibitor, 23
CID 23647726
(2~{s})-3-(2-Bromophenyl)-2-[2-(4-Methoxyphenyl)ethanoylamino]-~{n}-[(1~{s})-1-Phenylethyl]propanamide
CID 118987011
3-bromo-4-methoxy-N-[4-(1-pyrrolidinyl)phenyl]benzamide
CID 1334525
N-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-methylbenzamide
CID 2451975
N-{[1-(dimethylamino)cyclohexyl]methyl}-4-methoxybenzamide
CID 2559757

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (CID 4881398) is 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(C(CNC(=O)c2cccc(Br)c2)N2CCCC2)cc1.
What is the InChIKey of 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is RGDNNHVBAWSEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-25-18-9-7-15(8-10-18)19(23-11-2-3-12-23)14-22-20(24)16-5-4-6-17(21)13-16/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,22,24).
What are the key properties of 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 403.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 4881398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).