methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate

C24H29BrN2O3 — CID 46099758

IUPACmethyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H29BrN2O3/c1-30-23(29)10-6-5-9-22(28)26-15-17-27(18-16-26)24(19-7-3-2-4-8-19)20-11-13-21(25)14-12-20/h2-4,7-8,11-14,24H,5-6,9-10,15-18H2,1H3
InChIKeyABAVXSNIKFYZEK-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.42
Rot. Bonds8

About methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate

methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate (PubChem CID 46099758) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate
PubChem CID46099758
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Namemethyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H29BrN2O3/c1-30-23(29)10-6-5-9-22(28)26-15-17-27(18-16-26)24(19-7-3-2-4-8-19)20-11-13-21(25)14-12-20/h2-4,7-8,11-14,24H,5-6,9-10,15-18H2,1H3
InChIKeyABAVXSNIKFYZEK-UHFFFAOYSA-N
XLogP4.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate (CID 46099758) is methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate?
The InChIKey is ABAVXSNIKFYZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-30-23(29)10-6-5-9-22(28)26-15-17-27(18-16-26)24(19-7-3-2-4-8-19)20-11-13-21(25)14-12-20/h2-4,7-8,11-14,24H,5-6,9-10,15-18H2,1H3.
What are the key properties of methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate?
methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate has a molecular weight of 473.41 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 46099758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).