[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone

C24H22BrClN2O — CID 166627755

IUPAC[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(Cc2cccc(Br)c2)C(c2ccccc2)C1
InChIInChI=1S/C24H22BrClN2O/c25-20-10-6-7-18(15-20)16-27-13-14-28(17-23(27)19-8-2-1-3-9-19)24(29)21-11-4-5-12-22(21)26/h1-12,15,23H,13-14,16-17H2
InChIKeyBNGJJRICSHEPQU-UHFFFAOYSA-N
MW469.81 g/mol
LogP5.80
Rot. Bonds4

About [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone

[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 166627755) has the molecular formula C24H22BrClN2O and a molecular weight of 469.81 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID166627755
Molecular FormulaC24H22BrClN2O
Molecular Weight469.81 g/mol
Exact Mass468.06
IUPAC Name[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(Cc2cccc(Br)c2)C(c2ccccc2)C1
InChIInChI=1S/C24H22BrClN2O/c25-20-10-6-7-18(15-20)16-27-13-14-28(17-23(27)19-8-2-1-3-9-19)24(29)21-11-4-5-12-22(21)26/h1-12,15,23H,13-14,16-17H2
InChIKeyBNGJJRICSHEPQU-UHFFFAOYSA-N
XLogP5.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.81
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone (CID 166627755) is [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCN(Cc2cccc(Br)c2)C(c2ccccc2)C1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is BNGJJRICSHEPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O/c25-20-10-6-7-18(15-20)16-27-13-14-28(17-23(27)19-8-2-1-3-9-19)24(29)21-11-4-5-12-22(21)26/h1-12,15,23H,13-14,16-17H2.
What are the key properties of [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone?
[4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 469.81 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]-3-phenylpiperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 166627755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).