1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine

C26H29BrN2O — CID 70449533

IUPAC1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
SMILESBrc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29BrN2O/c27-24-12-14-25(15-13-24)30-21-7-16-28-17-19-29(20-18-28)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2
InChIKeyVTACTMVZTPULSY-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.63
Rot. Bonds8

About 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine

1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine (PubChem CID 70449533) has the molecular formula C26H29BrN2O and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
PubChem CID70449533
Molecular FormulaC26H29BrN2O
Molecular Weight465.44 g/mol
Exact Mass464.15
IUPAC Name1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
SMILESBrc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29BrN2O/c27-24-12-14-25(15-13-24)30-21-7-16-28-17-19-29(20-18-28)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2
InChIKeyVTACTMVZTPULSY-UHFFFAOYSA-N
XLogP5.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione
CID 10256309
1-benzhydryl-4-butylpiperazine
CID 13416419
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]methanol
CID 23381012
1-benzhydryl-4-octylpiperazine
CID 12006583
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine (CID 70449533) is 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine is Brc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine?
The InChIKey is VTACTMVZTPULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O/c27-24-12-14-25(15-13-24)30-21-7-16-28-17-19-29(20-18-28)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2.
What are the key properties of 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine?
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine has a molecular weight of 465.44 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine is sourced from PubChem (CID 70449533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).