(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate

C17H26N2O5 — CID 166142890

IUPAC(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
SMILESO=C(CCCN1CCN(CCO)CC1)OCc1cc(O)cc(O)c1
InChIInChI=1S/C17H26N2O5/c20-9-8-19-6-4-18(5-7-19)3-1-2-17(23)24-13-14-10-15(21)12-16(22)11-14/h10-12,20-22H,1-9,13H2
InChIKeyOELDHUZZTXYRFD-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.53
Rot. Bonds8

About (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate

(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate (PubChem CID 166142890) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
PubChem CID166142890
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
SMILESO=C(CCCN1CCN(CCO)CC1)OCc1cc(O)cc(O)c1
InChIInChI=1S/C17H26N2O5/c20-9-8-19-6-4-18(5-7-19)3-1-2-17(23)24-13-14-10-15(21)12-16(22)11-14/h10-12,20-22H,1-9,13H2
InChIKeyOELDHUZZTXYRFD-UHFFFAOYSA-N
XLogP0.53
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
N-(3,5-dihydroxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108895469
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
CID 58455082
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
ethyl 4-[4-(4-hydroxybenzoyl)piperazin-1-yl]butanoate
CID 10781955
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The IUPAC name of (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate (CID 166142890) is (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The canonical SMILES for (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate is O=C(CCCN1CCN(CCO)CC1)OCc1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The InChIKey is OELDHUZZTXYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c20-9-8-19-6-4-18(5-7-19)3-1-2-17(23)24-13-14-10-15(21)12-16(22)11-14/h10-12,20-22H,1-9,13H2.
What are the key properties of (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate has a molecular weight of 338.40 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 166142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).