ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

C16H22BrClN2O3 — CID 24762035

IUPACethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H
InChIKeyGPMZIGWNMMLIDD-UHFFFAOYSA-N
MW405.72 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 24762035) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID24762035
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Nameethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H
InChIKeyGPMZIGWNMMLIDD-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16192734
CID 16192734
1-(4-Bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2978552
1-(4-Bromophenyl)-3-morpholino-propan-1-one
CID 567715
1-Propanone, 1-(4-bromophenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)
CID 120529
1-[4-(4-Bromophenyl)-4-oxobutanoyl]piperidine-4-carboxamide
CID 2106797
3-(4-Benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
CID 2117563
Ethyl 4-{2-[(4-bromobenzoyl)amino]acetyl}tetrahydro-1(2H)-pyrazinecarboxylate
CID 2977601
2-(4-Acetyl-1-piperazinyl)-1-(4-bromophenyl)ethanone hydrochloride
CID 2909182
Ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate
CID 5045939
1-[3-(4-bromophenyl)-3-oxopropyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
CID 49795690
1-Piperazinecarboxylic acid, 4-(4-(4-fluorophenyl)-4-oxobutyl)-, ethyl ester, monohydrochloride
CID 213729
1-(4-Bromophenyl)-3-(3-methyl-1-piperidinyl)-1-propanone
CID 2978553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (CID 24762035) is ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCC(=O)c2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is GPMZIGWNMMLIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H.
What are the key properties of ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 405.72 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-bromophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 24762035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).