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

C22H29N3O3 — CID 174358331

IUPACethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(Oc1ccccc1)C(C)CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-27-22(26)21(28-20-7-5-4-6-8-20)18(2)17-24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,18,21H,3,13-17H2,1-2H3
InChIKeyRFAQFVYXGKVYJT-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.85
Rot. Bonds8

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

ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate (PubChem CID 174358331) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
PubChem CID174358331
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(Oc1ccccc1)C(C)CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-27-22(26)21(28-20-7-5-4-6-8-20)18(2)17-24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,18,21H,3,13-17H2,1-2H3
InChIKeyRFAQFVYXGKVYJT-UHFFFAOYSA-N
XLogP2.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18924131
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-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
[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 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
CID 175903513
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080374
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate (CID 174358331) is ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate is CCOC(=O)C(Oc1ccccc1)C(C)CN1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate?
The InChIKey is RFAQFVYXGKVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-27-22(26)21(28-20-7-5-4-6-8-20)18(2)17-24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,18,21H,3,13-17H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate?
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate has a molecular weight of 383.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 174358331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).