(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine

C20H30BrN3 — CID 59212620

IUPAC(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine
SMILESC[C@H]1CN(C2(C)CCNCC2)CCN1C1CCc2cc(Br)ccc21
InChIInChI=1S/C20H30BrN3/c1-15-14-23(20(2)7-9-22-10-8-20)11-12-24(15)19-6-3-16-13-17(21)4-5-18(16)19/h4-5,13,15,19,22H,3,6-12,14H2,1-2H3/t15-,19?/m0/s1
InChIKeyYHYKSZHDBAOUHD-FUKCDUGKSA-N
MW392.39 g/mol
LogP3.58
Rot. Bonds2

About (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine

(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine (PubChem CID 59212620) has the molecular formula C20H30BrN3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine
PubChem CID59212620
Molecular FormulaC20H30BrN3
Molecular Weight392.39 g/mol
Exact Mass391.16
IUPAC Name(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine
SMILESC[C@H]1CN(C2(C)CCNCC2)CCN1C1CCc2cc(Br)ccc21
InChIInChI=1S/C20H30BrN3/c1-15-14-23(20(2)7-9-22-10-8-20)11-12-24(15)19-6-3-16-13-17(21)4-5-18(16)19/h4-5,13,15,19,22H,3,6-12,14H2,1-2H3/t15-,19?/m0/s1
InChIKeyYHYKSZHDBAOUHD-FUKCDUGKSA-N
XLogP3.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine?
The IUPAC name of (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine (CID 59212620) is (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine?
The canonical SMILES for (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine is C[C@H]1CN(C2(C)CCNCC2)CCN1C1CCc2cc(Br)ccc21.
What is the InChIKey of (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine?
The InChIKey is YHYKSZHDBAOUHD-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H30BrN3/c1-15-14-23(20(2)7-9-22-10-8-20)11-12-24(15)19-6-3-16-13-17(21)4-5-18(16)19/h4-5,13,15,19,22H,3,6-12,14H2,1-2H3/t15-,19?/m0/s1.
What are the key properties of (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine?
(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine has a molecular weight of 392.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 59212620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).