4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane

C33H45Br4N3O2 — CID 70638512

IUPAC4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane
SMILESBrCCCBr.Brc1ccc(C2CCNCC2)cc1.O=C1CCCC(=O)N1CCCN1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H25BrN2O2.C11H14BrN.C3H6Br2/c20-17-7-5-15(6-8-17)16-9-13-21(14-10-16)11-2-12-22-18(23)3-1-4-19(22)24;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;4-2-1-3-5/h5-8,16H,1-4,9-14H2;1-4,10,13H,5-8H2;1-3H2
InChIKeyHYOVQCPASKWZFV-UHFFFAOYSA-N
MW835.36 g/mol
LogP8.64
Rot. Bonds8

About 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane

4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane (PubChem CID 70638512) has the molecular formula C33H45Br4N3O2 and a molecular weight of 835.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane.

Molecular Properties

Compound Name4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane
PubChem CID70638512
Molecular FormulaC33H45Br4N3O2
Molecular Weight835.36 g/mol
Exact Mass831.02
IUPAC Name4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane
SMILESBrCCCBr.Brc1ccc(C2CCNCC2)cc1.O=C1CCCC(=O)N1CCCN1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H25BrN2O2.C11H14BrN.C3H6Br2/c20-17-7-5-15(6-8-17)16-9-13-21(14-10-16)11-2-12-22-18(23)3-1-4-19(22)24;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;4-2-1-3-5/h5-8,16H,1-4,9-14H2;1-4,10,13H,5-8H2;1-3H2
InChIKeyHYOVQCPASKWZFV-UHFFFAOYSA-N
XLogP8.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.36
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane?
The IUPAC name of 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane (CID 70638512) is 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane.
What is the SMILES notation for 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane?
The canonical SMILES for 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane is BrCCCBr.Brc1ccc(C2CCNCC2)cc1.O=C1CCCC(=O)N1CCCN1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane?
The InChIKey is HYOVQCPASKWZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2.C11H14BrN.C3H6Br2/c20-17-7-5-15(6-8-17)16-9-13-21(14-10-16)11-2-12-22-18(23)3-1-4-19(22)24;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;4-2-1-3-5/h5-8,16H,1-4,9-14H2;1-4,10,13H,5-8H2;1-3H2.
What are the key properties of 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane?
4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane has a molecular weight of 835.36 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)piperidine;1-[3-[4-(4-bromophenyl)piperidin-1-yl]propyl]piperidine-2,6-dione;1,3-dibromopropane is sourced from PubChem (CID 70638512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).