ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate

C21H25BrNO3+ — CID 59331920

IUPACethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)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/p+1
InChIKeyNHGHYWZQJLQGJY-UHFFFAOYSA-O
MW419.34 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate

ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate (PubChem CID 59331920) has the molecular formula C21H25BrNO3+ and a molecular weight of 419.34 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate
PubChem CID59331920
Molecular FormulaC21H25BrNO3+
Molecular Weight419.34 g/mol
Exact Mass418.10
IUPAC Nameethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)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/p+1
InChIKeyNHGHYWZQJLQGJY-UHFFFAOYSA-O
XLogP3.03
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate (CID 59331920) is ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate is CCOC(=O)COc1ccc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate?
The InChIKey is NHGHYWZQJLQGJY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate?
ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate has a molecular weight of 419.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate is sourced from PubChem (CID 59331920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).