N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide

C20H21BrN2O2 — CID 112809261

IUPACN-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CCCC1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c21-17-10-8-16(9-11-17)20(25)22-14-19(24)23-12-4-7-18(23)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)
InChIKeyLYRVSTPYEGVCGU-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.41
Rot. Bonds5

About N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide

N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide (PubChem CID 112809261) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
PubChem CID112809261
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC NameN-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CCCC1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c21-17-10-8-16(9-11-17)20(25)22-14-19(24)23-12-4-7-18(23)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)
InChIKeyLYRVSTPYEGVCGU-UHFFFAOYSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorobenzamide
CID 78839778
N-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]benzamide
CID 47066258
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-2-methylbenzamide
CID 51338008
N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 55956031
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 86813580
4-tert-butyl-N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 55955388
2-acetamido-N-[2-[(2R)-2-benzylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95286390
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 99609425
3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 60544525
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide (CID 112809261) is N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide is O=C(NCC(=O)N1CCCC1Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The InChIKey is LYRVSTPYEGVCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-17-10-8-16(9-11-17)20(25)22-14-19(24)23-12-4-7-18(23)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25).
What are the key properties of N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide?
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide has a molecular weight of 401.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 112809261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).