[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

C18H26BrN3O — CID 119877855

IUPAC[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C18H26BrN3O/c1-2-17(14-5-7-15(19)8-6-14)21-10-12-22(13-11-21)18(23)16-4-3-9-20-16/h5-8,16-17,20H,2-4,9-13H2,1H3
InChIKeyCKILZNSYJOSGPT-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.80
Rot. Bonds4

About [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 119877855) has the molecular formula C18H26BrN3O and a molecular weight of 380.33 g/mol. Its IUPAC name is [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID119877855
Molecular FormulaC18H26BrN3O
Molecular Weight380.33 g/mol
Exact Mass379.13
IUPAC Name[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C18H26BrN3O/c1-2-17(14-5-7-15(19)8-6-14)21-10-12-22(13-11-21)18(23)16-4-3-9-20-16/h5-8,16-17,20H,2-4,9-13H2,1H3
InChIKeyCKILZNSYJOSGPT-UHFFFAOYSA-N
XLogP2.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
(2R)-N-[1-(4-bromophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103795927
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]urea
CID 71918180
[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081611
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 103813525
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 119321794
2-[1-[1-(4-bromophenyl)propyl]piperidin-4-yl]oxyacetic acid
CID 65065763
(4-propylpiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 94372824
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 119877855) is [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is CCC(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCN2)CC1.
What is the InChIKey of [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is CKILZNSYJOSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O/c1-2-17(14-5-7-15(19)8-6-14)21-10-12-22(13-11-21)18(23)16-4-3-9-20-16/h5-8,16-17,20H,2-4,9-13H2,1H3.
What are the key properties of [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 380.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119877855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).