2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride

C18H27BrClN3O2 — CID 120903359

IUPAC2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC1(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)CCNC1.Cl
InChIInChI=1S/C18H26BrN3O2.ClH/c1-18(6-7-20-13-18)14-21-8-10-22(11-9-21)17(23)12-24-16-4-2-15(19)3-5-16;/h2-5,20H,6-14H2,1H3;1H
InChIKeyAPPWUKQZKQEOQC-UHFFFAOYSA-N
MW432.79 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride

2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120903359) has the molecular formula C18H27BrClN3O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID120903359
Molecular FormulaC18H27BrClN3O2
Molecular Weight432.79 g/mol
Exact Mass431.10
IUPAC Name2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC1(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)CCNC1.Cl
InChIInChI=1S/C18H26BrN3O2.ClH/c1-18(6-7-20-13-18)14-21-8-10-22(11-9-21)17(23)12-24-16-4-2-15(19)3-5-16;/h2-5,20H,6-14H2,1H3;1H
InChIKeyAPPWUKQZKQEOQC-UHFFFAOYSA-N
XLogP2.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120897299
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
N,N-diethyl-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
CID 120898363
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
2-(4-bromophenoxy)-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 48688350
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17385092

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride (CID 120903359) is 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride is CC1(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)CCNC1.Cl.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is APPWUKQZKQEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.ClH/c1-18(6-7-20-13-18)14-21-8-10-22(11-9-21)17(23)12-24-16-4-2-15(19)3-5-16;/h2-5,20H,6-14H2,1H3;1H.
What are the key properties of 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 432.79 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120903359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).