ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

C28H33N3O3 — CID 18924131

IUPACethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(C)Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-3-33-28(32)27(22(2)21-23-7-5-4-6-8-23)34-26-11-9-24(10-12-26)30-17-19-31(20-18-30)25-13-15-29-16-14-25/h4-16,22,27H,3,17-21H2,1-2H3
InChIKeyONMLLFUSXUXYIF-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.60
Rot. Bonds9

About ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (PubChem CID 18924131) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
PubChem CID18924131
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Nameethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(C)Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-3-33-28(32)27(22(2)21-23-7-5-4-6-8-23)34-26-11-9-24(10-12-26)30-17-19-31(20-18-30)25-13-15-29-16-14-25/h4-16,22,27H,3,17-21H2,1-2H3
InChIKeyONMLLFUSXUXYIF-UHFFFAOYSA-N
XLogP4.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
CID 57312940
methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
CID 70081912
ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70079705
ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
CID 12615976
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080374
[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
CID 18918240
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The IUPAC name of ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (CID 18924131) is ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is CCOC(=O)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The InChIKey is ONMLLFUSXUXYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-33-28(32)27(22(2)21-23-7-5-4-6-8-23)34-26-11-9-24(10-12-26)30-17-19-31(20-18-30)25-13-15-29-16-14-25/h4-16,22,27H,3,17-21H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate has a molecular weight of 459.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 18924131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).