1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide

C18H26Br3N3 — CID 68939346

IUPAC1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
SMILESBr.Br.Br.c1ccc(CCN2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H23N3.3BrH/c1-2-5-17(6-3-1)8-10-20-11-13-21(14-12-20)16-18-7-4-9-19-15-18;;;/h1-7,9,15H,8,10-14,16H2;3*1H
InChIKeyANVHQYZPYGDFSX-UHFFFAOYSA-N
MW524.14 g/mol
LogP4.18
Rot. Bonds5

About 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide

1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide (PubChem CID 68939346) has the molecular formula C18H26Br3N3 and a molecular weight of 524.14 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
PubChem CID68939346
Molecular FormulaC18H26Br3N3
Molecular Weight524.14 g/mol
Exact Mass520.97
IUPAC Name1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
SMILESBr.Br.Br.c1ccc(CCN2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H23N3.3BrH/c1-2-5-17(6-3-1)8-10-20-11-13-21(14-12-20)16-18-7-4-9-19-15-18;;;/h1-7,9,15H,8,10-14,16H2;3*1H
InChIKeyANVHQYZPYGDFSX-UHFFFAOYSA-N
XLogP4.18
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
1-propyl-4-(2-pyridin-3-ylethyl)piperazine
CID 171561190
1-[4-(2-phenylethyl)piperazin-1-yl]-3-pyridin-3-ylpropan-2-one
CID 68943810
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]propan-1-amine
CID 55168058
4-(2-phenylethyl)-2-(pyridin-3-ylmethyl)morpholine
CID 102604196
(2S)-4-(2-phenylethyl)-2-(pyridin-3-ylmethyl)morpholine
CID 124945226
1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147707
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide?
The IUPAC name of 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide (CID 68939346) is 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide.
What is the SMILES notation for 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide?
The canonical SMILES for 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide is Br.Br.Br.c1ccc(CCN2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide?
The InChIKey is ANVHQYZPYGDFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3.3BrH/c1-2-5-17(6-3-1)8-10-20-11-13-21(14-12-20)16-18-7-4-9-19-15-18;;;/h1-7,9,15H,8,10-14,16H2;3*1H.
What are the key properties of 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide?
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide has a molecular weight of 524.14 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide is sourced from PubChem (CID 68939346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).