(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate

C20H27BrN2O3 — CID 55382165

IUPAC(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCCN1CCCC(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C20H27BrN2O3/c1-2-22-11-3-4-18(14-22)26-20(25)16-9-12-23(13-10-16)19(24)15-5-7-17(21)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3
InChIKeyOXWZIRXBMRBOEC-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.33
Rot. Bonds4

About (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate

(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate (PubChem CID 55382165) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
PubChem CID55382165
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Name(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESCCN1CCCC(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C20H27BrN2O3/c1-2-22-11-3-4-18(14-22)26-20(25)16-9-12-23(13-10-16)19(24)15-5-7-17(21)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3
InChIKeyOXWZIRXBMRBOEC-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 33176953
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
1-(4-bromophenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960713
cyclohexyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55486099
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 8923429
2-[4-[1-(4-bromobenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123655
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647
1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39859932
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate (CID 55382165) is (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate is CCN1CCCC(OC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The InChIKey is OXWZIRXBMRBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3/c1-2-22-11-3-4-18(14-22)26-20(25)16-9-12-23(13-10-16)19(24)15-5-7-17(21)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3.
What are the key properties of (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate?
(1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate has a molecular weight of 423.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl) 1-(4-bromobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55382165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).