ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

C29H39N3O5 — CID 19602918

IUPACethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)C(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H39N3O5/c1-3-36-28(33)21-37-26-10-6-24(7-11-26)32-19-18-31(17-14-22-12-15-30-16-13-22)27(29(32)34)20-23-4-8-25(35-2)9-5-23/h4-11,22,27,30H,3,12-21H2,1-2H3
InChIKeyTYPQYHZBZZZYQV-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.29
Rot. Bonds11

About ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (PubChem CID 19602918) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
PubChem CID19602918
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nameethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)C(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H39N3O5/c1-3-36-28(33)21-37-26-10-6-24(7-11-26)32-19-18-31(17-14-22-12-15-30-16-13-22)27(29(32)34)20-23-4-8-25(35-2)9-5-23/h4-11,22,27,30H,3,12-21H2,1-2H3
InChIKeyTYPQYHZBZZZYQV-UHFFFAOYSA-N
XLogP3.29
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602916
ethyl 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoate
CID 21480742
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 18395952
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione
CID 117485669
4-[(4-ethoxyphenyl)methyl]piperidine
CID 4778265
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
CID 19602708
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid
CID 139826013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (CID 19602918) is ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is CCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)C(Cc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The InChIKey is TYPQYHZBZZZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-3-36-28(33)21-37-26-10-6-24(7-11-26)32-19-18-31(17-14-22-12-15-30-16-13-22)27(29(32)34)20-23-4-8-25(35-2)9-5-23/h4-11,22,27,30H,3,12-21H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate has a molecular weight of 509.65 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 19602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).