ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate

C19H29BrN2O2 — CID 170322386

IUPACethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCCc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H29BrN2O2/c1-3-24-19(23)15-22-13-11-21(12-14-22)10-5-4-7-17-8-6-9-18(20)16(17)2/h6,8-9H,3-5,7,10-15H2,1-2H3
InChIKeyGDRDXFAXTUNNOJ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.26
Rot. Bonds8

About ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate

ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate (PubChem CID 170322386) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
PubChem CID170322386
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nameethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCCc2cccc(Br)c2C)CC1
InChIInChI=1S/C19H29BrN2O2/c1-3-24-19(23)15-22-13-11-21(12-14-22)10-5-4-7-17-8-6-9-18(20)16(17)2/h6,8-9H,3-5,7,10-15H2,1-2H3
InChIKeyGDRDXFAXTUNNOJ-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
CID 126752608
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate
CID 170321453
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
CID 170321866
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate (CID 170322386) is ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCCCc2cccc(Br)c2C)CC1.
What is the InChIKey of ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate?
The InChIKey is GDRDXFAXTUNNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-3-24-19(23)15-22-13-11-21(12-14-22)10-5-4-7-17-8-6-9-18(20)16(17)2/h6,8-9H,3-5,7,10-15H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate?
ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate has a molecular weight of 397.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate is sourced from PubChem (CID 170322386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).