3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile

C21H23BrN4O — CID 170556332

IUPAC3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N2CC(N3CCN(c4ccc(Br)cc4)CC3)C2)c1
InChIInChI=1S/C21H23BrN4O/c1-27-21-11-16(13-23)10-19(12-21)26-14-20(15-26)25-8-6-24(7-9-25)18-4-2-17(22)3-5-18/h2-5,10-12,20H,6-9,14-15H2,1H3
InChIKeyVTIVIRDKNGKXQB-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.34
Rot. Bonds4

About 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile

3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile (PubChem CID 170556332) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile
PubChem CID170556332
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N2CC(N3CCN(c4ccc(Br)cc4)CC3)C2)c1
InChIInChI=1S/C21H23BrN4O/c1-27-21-11-16(13-23)10-19(12-21)26-14-20(15-26)25-8-6-24(7-9-25)18-4-2-17(22)3-5-18/h2-5,10-12,20H,6-9,14-15H2,1H3
InChIKeyVTIVIRDKNGKXQB-UHFFFAOYSA-N
XLogP3.34
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile?
The IUPAC name of 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile (CID 170556332) is 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile is COc1cc(C#N)cc(N2CC(N3CCN(c4ccc(Br)cc4)CC3)C2)c1.
What is the InChIKey of 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile?
The InChIKey is VTIVIRDKNGKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-27-21-11-16(13-23)10-19(12-21)26-14-20(15-26)25-8-6-24(7-9-25)18-4-2-17(22)3-5-18/h2-5,10-12,20H,6-9,14-15H2,1H3.
What are the key properties of 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile?
3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile has a molecular weight of 427.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile is sourced from PubChem (CID 170556332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).