1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride

C18H28BrCl2N3O — CID 119894341

IUPAC1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride
SMILESCC(c1ccc(Br)cc1)N1CCN(C(=O)CNCC2CC2)CC1.Cl.Cl
InChIInChI=1S/C18H26BrN3O.2ClH/c1-14(16-4-6-17(19)7-5-16)21-8-10-22(11-9-21)18(23)13-20-12-15-2-3-15;;/h4-7,14-15,20H,2-3,8-13H2,1H3;2*1H
InChIKeyWIANCMSXXCXLID-UHFFFAOYSA-N
MW453.25 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride

1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride (PubChem CID 119894341) has the molecular formula C18H28BrCl2N3O and a molecular weight of 453.25 g/mol. Its IUPAC name is 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride
PubChem CID119894341
Molecular FormulaC18H28BrCl2N3O
Molecular Weight453.25 g/mol
Exact Mass451.08
IUPAC Name1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride
SMILESCC(c1ccc(Br)cc1)N1CCN(C(=O)CNCC2CC2)CC1.Cl.Cl
InChIInChI=1S/C18H26BrN3O.2ClH/c1-14(16-4-6-17(19)7-5-16)21-8-10-22(11-9-21)18(23)13-20-12-15-2-3-15;;/h4-7,14-15,20H,2-3,8-13H2,1H3;2*1H
InChIKeyWIANCMSXXCXLID-UHFFFAOYSA-N
XLogP3.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride (CID 119894341) is 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride is CC(c1ccc(Br)cc1)N1CCN(C(=O)CNCC2CC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride?
The InChIKey is WIANCMSXXCXLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O.2ClH/c1-14(16-4-6-17(19)7-5-16)21-8-10-22(11-9-21)18(23)13-20-12-15-2-3-15;;/h4-7,14-15,20H,2-3,8-13H2,1H3;2*1H.
What are the key properties of 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride?
1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride has a molecular weight of 453.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119894341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).