N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide

C20H24BrN3O2 — CID 97020692

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CC[C@H](OCc2ccccn2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-15(16-5-7-17(21)8-6-16)23-20(25)13-24-11-9-19(12-24)26-14-18-4-2-3-10-22-18/h2-8,10,15,19H,9,11-14H2,1H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyXLSVBPMETYPGAH-BEFAXECRSA-N
MW418.34 g/mol
LogP3.31
Rot. Bonds7

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide (PubChem CID 97020692) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide
PubChem CID97020692
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CC[C@H](OCc2ccccn2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-15(16-5-7-17(21)8-6-16)23-20(25)13-24-11-9-19(12-24)26-14-18-4-2-3-10-22-18/h2-8,10,15,19H,9,11-14H2,1H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyXLSVBPMETYPGAH-BEFAXECRSA-N
XLogP3.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036008
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
CID 119925580
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55477021
N-(1H-benzimidazol-2-yl)-2-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide
CID 95193146
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 118775788
2-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]pyridine
CID 134434529
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8528890

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide (CID 97020692) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide is C[C@@H](NC(=O)CN1CC[C@H](OCc2ccccn2)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide?
The InChIKey is XLSVBPMETYPGAH-BEFAXECRSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-15(16-5-7-17(21)8-6-16)23-20(25)13-24-11-9-19(12-24)26-14-18-4-2-3-10-22-18/h2-8,10,15,19H,9,11-14H2,1H3,(H,23,25)/t15-,19+/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 418.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 97020692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).