ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate

C25H33ClN2O5 — CID 23441403

IUPACethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(CN2CCN(c3ccc(Cl)cc3)CC2)ccc(OC)c1OC
InChIInChI=1S/C25H33ClN2O5/c1-4-32-23(29)6-5-17-33-24-19(7-12-22(30-2)25(24)31-3)18-27-13-15-28(16-14-27)21-10-8-20(26)9-11-21/h7-12H,4-6,13-18H2,1-3H3
InChIKeyIFJJCZWTNJHHIG-UHFFFAOYSA-N
MW477.00 g/mol
LogP4.40
Rot. Bonds11

About ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate

ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate (PubChem CID 23441403) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate
PubChem CID23441403
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Nameethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(CN2CCN(c3ccc(Cl)cc3)CC2)ccc(OC)c1OC
InChIInChI=1S/C25H33ClN2O5/c1-4-32-23(29)6-5-17-33-24-19(7-12-22(30-2)25(24)31-3)18-27-13-15-28(16-14-27)21-10-8-20(26)9-11-21/h7-12H,4-6,13-18H2,1-3H3
InChIKeyIFJJCZWTNJHHIG-UHFFFAOYSA-N
XLogP4.40
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
1-(4-chlorophenyl)-4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 90477466
7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid
CID 23441412
ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride
CID 67652751
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
1-[4-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1378287
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
4-naphthalen-1-yloxy-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55713085
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate?
The IUPAC name of ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate (CID 23441403) is ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate?
The canonical SMILES for ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate is CCOC(=O)CCCOc1c(CN2CCN(c3ccc(Cl)cc3)CC2)ccc(OC)c1OC.
What is the InChIKey of ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate?
The InChIKey is IFJJCZWTNJHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O5/c1-4-32-23(29)6-5-17-33-24-19(7-12-22(30-2)25(24)31-3)18-27-13-15-28(16-14-27)21-10-8-20(26)9-11-21/h7-12H,4-6,13-18H2,1-3H3.
What are the key properties of ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate?
ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate has a molecular weight of 477.00 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate is sourced from PubChem (CID 23441403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).