1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone

C20H22BrClN2O — CID 110825597

IUPAC1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
SMILESO=C(CNCC(c1ccccc1Cl)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrClN2O/c21-16-9-7-15(8-10-16)20(25)14-23-13-19(24-11-3-4-12-24)17-5-1-2-6-18(17)22/h1-2,5-10,19,23H,3-4,11-14H2
InChIKeyOQDBRAGGBGPQLL-UHFFFAOYSA-N
MW421.77 g/mol
LogP4.71
Rot. Bonds7

About 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone

1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone (PubChem CID 110825597) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
PubChem CID110825597
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
SMILESO=C(CNCC(c1ccccc1Cl)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrClN2O/c21-16-9-7-15(8-10-16)20(25)14-23-13-19(24-11-3-4-12-24)17-5-1-2-6-18(17)22/h1-2,5-10,19,23H,3-4,11-14H2
InChIKeyOQDBRAGGBGPQLL-UHFFFAOYSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828089
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828503
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
2-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829599
2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829463
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-cyanobenzamide
CID 9302511
4-[[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzoic acid
CID 122030156
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 26795079

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone (CID 110825597) is 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone is O=C(CNCC(c1ccccc1Cl)N1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone?
The InChIKey is OQDBRAGGBGPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O/c21-16-9-7-15(8-10-16)20(25)14-23-13-19(24-11-3-4-12-24)17-5-1-2-6-18(17)22/h1-2,5-10,19,23H,3-4,11-14H2.
What are the key properties of 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone?
1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone has a molecular weight of 421.77 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone is sourced from PubChem (CID 110825597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).