(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate

C22H24BrNO4 — CID 33176953

IUPAC(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H24BrNO4/c1-2-15-27-19-7-9-20(10-8-19)28-22(26)17-11-13-24(14-12-17)21(25)16-3-5-18(23)6-4-16/h3-10,17H,2,11-15H2,1H3
InChIKeyGVMYDRSCRSNDTD-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.70
Rot. Bonds6

About (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate

(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate (PubChem CID 33176953) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
PubChem CID33176953
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H24BrNO4/c1-2-15-27-19-7-9-20(10-8-19)28-22(26)17-11-13-24(14-12-17)21(25)16-3-5-18(23)6-4-16/h3-10,17H,2,11-15H2,1H3
InChIKeyGVMYDRSCRSNDTD-UHFFFAOYSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
CID 58649393
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 58649395
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 55382165
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate (CID 33176953) is (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate is CCCOc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The InChIKey is GVMYDRSCRSNDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-2-15-27-19-7-9-20(10-8-19)28-22(26)17-11-13-24(14-12-17)21(25)16-3-5-18(23)6-4-16/h3-10,17H,2,11-15H2,1H3.
What are the key properties of (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate has a molecular weight of 446.34 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 33176953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).