ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate

C21H24BrNO3 — CID 59331921

IUPACethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CCNCC2)cc1
InChIInChI=1S/C21H24BrNO3/c1-2-25-20(24)15-26-19-9-5-17(6-10-19)21(11-13-23-14-12-21)16-3-7-18(22)8-4-16/h3-10,23H,2,11-15H2,1H3
InChIKeyNHGHYWZQJLQGJY-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.06
Rot. Bonds6

About ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate

ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate (PubChem CID 59331921) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate
PubChem CID59331921
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CCNCC2)cc1
InChIInChI=1S/C21H24BrNO3/c1-2-25-20(24)15-26-19-9-5-17(6-10-19)21(11-13-23-14-12-21)16-3-7-18(22)8-4-16/h3-10,23H,2,11-15H2,1H3
InChIKeyNHGHYWZQJLQGJY-UHFFFAOYSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
CID 66926860
(2,2,2-Trifluoroacetyl) 3-[3-[4-[3-(4-bromophenyl)propoxy]phenyl]propylamino]propanoate
CID 87180003
6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138734175
Ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate
CID 141315131
4-[2-[4-[(4-Bromo-2-fluorophenyl)methoxy]phenyl]ethyl]piperidine
CID 149579960
4-[3-[4-[(4-Bromo-2-fluorophenyl)methoxy]phenyl]propyl]piperidine
CID 153001968
2-(4-bromo-2-fluorophenoxy)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]acetamide
CID 56028314
Methyl 2-(3-fluoro-4-piperidin-4-ylphenoxy)acetate
CID 154814779
Methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride
CID 19602758
Methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate
CID 19602759
Methyl 2-[4-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]phenoxy]acetate
CID 19602873
Methyl 2-[4-[2-[[2-(3-bromophenyl)-2-methoxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 20225313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate (CID 59331921) is ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate is CCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CCNCC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate?
The InChIKey is NHGHYWZQJLQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-2-25-20(24)15-26-19-9-5-17(6-10-19)21(11-13-23-14-12-21)16-3-7-18(22)8-4-16/h3-10,23H,2,11-15H2,1H3.
What are the key properties of ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate?
ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate has a molecular weight of 418.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-bromophenyl)piperidin-4-yl]phenoxy]acetate is sourced from PubChem (CID 59331921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).