bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate

C24H35BrN2O4 — CID 155605322

IUPACbis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
SMILESCC(C)(OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C2CCNCC2)c1)C1CCNCC1
InChIInChI=1S/C24H35BrN2O4/c1-23(2,17-7-11-26-12-8-17)30-21(28)16-5-6-20(25)19(15-16)22(29)31-24(3,4)18-9-13-27-14-10-18/h5-6,15,17-18,26-27H,7-14H2,1-4H3
InChIKeyJSHDDMDMYYBQRQ-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.32
Rot. Bonds6

About bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate

bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate (PubChem CID 155605322) has the molecular formula C24H35BrN2O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
PubChem CID155605322
Molecular FormulaC24H35BrN2O4
Molecular Weight495.46 g/mol
Exact Mass494.18
IUPAC Namebis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
SMILESCC(C)(OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C2CCNCC2)c1)C1CCNCC1
InChIInChI=1S/C24H35BrN2O4/c1-23(2,17-7-11-26-12-8-17)30-21(28)16-5-6-20(25)19(15-16)22(29)31-24(3,4)18-9-13-27-14-10-18/h5-6,15,17-18,26-27H,7-14H2,1-4H3
InChIKeyJSHDDMDMYYBQRQ-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
CID 155605314
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
2-piperidin-4-ylpropan-2-yl 3,4-dichlorobenzoate
CID 155075487
2-piperidin-4-ylpropan-2-yl 6-hydroxynaphthalene-2-carboxylate
CID 155075746
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
2-piperidin-4-ylpropan-2-yl 2-(dimethylamino)benzoate
CID 155075976
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
CID 154609279

Frequently Asked Questions

What is the IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate?
The IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate (CID 155605322) is bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate is CC(C)(OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C2CCNCC2)c1)C1CCNCC1.
What is the InChIKey of bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate?
The InChIKey is JSHDDMDMYYBQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrN2O4/c1-23(2,17-7-11-26-12-8-17)30-21(28)16-5-6-20(25)19(15-16)22(29)31-24(3,4)18-9-13-27-14-10-18/h5-6,15,17-18,26-27H,7-14H2,1-4H3.
What are the key properties of bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate?
bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate has a molecular weight of 495.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 155605322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).