2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C18H19BrN2O — CID 19599724

IUPAC2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O/c19-16-8-6-15(7-9-16)14-20-10-12-21(13-11-20)17-4-2-1-3-5-18(17)22/h1-9H,10-14H2
InChIKeyVGKJYDGVGHVMKY-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 19599724) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID19599724
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O/c19-16-8-6-15(7-9-16)14-20-10-12-21(13-11-20)17-4-2-1-3-5-18(17)22/h1-9H,10-14H2
InChIKeyVGKJYDGVGHVMKY-UHFFFAOYSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 19599724) is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is VGKJYDGVGHVMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c19-16-8-6-15(7-9-16)14-20-10-12-21(13-11-20)17-4-2-1-3-5-18(17)22/h1-9H,10-14H2.
What are the key properties of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 359.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 19599724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).