1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine

C16H21BrN4 — CID 90533467

IUPAC1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESBrc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1
InChIInChI=1S/C16H21BrN4/c17-16-3-1-15(2-4-16)13-20-10-7-19(8-11-20)9-12-21-6-5-18-14-21/h1-6,14H,7-13H2
InChIKeyJNSZGULNYXRFKX-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.46
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine

1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine (PubChem CID 90533467) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
PubChem CID90533467
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESBrc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1
InChIInChI=1S/C16H21BrN4/c17-16-3-1-15(2-4-16)13-20-10-7-19(8-11-20)9-12-21-6-5-18-14-21/h1-6,14H,7-13H2
InChIKeyJNSZGULNYXRFKX-UHFFFAOYSA-N
XLogP2.46
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine (CID 90533467) is 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine is Brc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The InChIKey is JNSZGULNYXRFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c17-16-3-1-15(2-4-16)13-20-10-7-19(8-11-20)9-12-21-6-5-18-14-21/h1-6,14H,7-13H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine has a molecular weight of 349.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine is sourced from PubChem (CID 90533467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).