butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

C23H37N3O3 — CID 19602691

IUPACbutyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-2-3-18-28-23(27)19-29-22-6-4-21(5-7-22)26-16-14-25(15-17-26)13-10-20-8-11-24-12-9-20/h4-7,20,24H,2-3,8-19H2,1H3
InChIKeyCJAHFVNCKSKBQA-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.92
Rot. Bonds10

About butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (PubChem CID 19602691) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
PubChem CID19602691
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Namebutyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-2-3-18-28-23(27)19-29-22-6-4-21(5-7-22)26-16-14-25(15-17-26)13-10-20-8-11-24-12-9-20/h4-7,20,24H,2-3,8-19H2,1H3
InChIKeyCJAHFVNCKSKBQA-UHFFFAOYSA-N
XLogP2.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
CID 19602885
ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602916
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
2-hydroxy-N-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]acetamide
CID 71220306
methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
CID 19602703
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805
butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
CID 18918470
ethyl 2-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602918

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The IUPAC name of butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (CID 19602691) is butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The canonical SMILES for butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is CCCCOC(=O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1.
What is the InChIKey of butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The InChIKey is CJAHFVNCKSKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-2-3-18-28-23(27)19-29-22-6-4-21(5-7-22)26-16-14-25(15-17-26)13-10-20-8-11-24-12-9-20/h4-7,20,24H,2-3,8-19H2,1H3.
What are the key properties of butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate has a molecular weight of 403.57 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 19602691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).