4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate

C33H58N2O5 — CID 177180268

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)cc(C(=O)OCCCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C33H58N2O5/c1-5-9-13-28(7-3)26-39-31-23-30(24-32(25-31)40-27-29(8-4)14-10-6-2)33(37)38-22-12-11-15-34-16-18-35(19-17-34)20-21-36/h23-25,28-29,36H,5-22,26-27H2,1-4H3
InChIKeyQTKXMAVARKDMAR-UHFFFAOYSA-N
MW562.84 g/mol
LogP6.42
Rot. Bonds22

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate

4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate (PubChem CID 177180268) has the molecular formula C33H58N2O5 and a molecular weight of 562.84 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
PubChem CID177180268
Molecular FormulaC33H58N2O5
Molecular Weight562.84 g/mol
Exact Mass562.43
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)cc(C(=O)OCCCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C33H58N2O5/c1-5-9-13-28(7-3)26-39-31-23-30(24-32(25-31)40-27-29(8-4)14-10-6-2)33(37)38-22-12-11-15-34-16-18-35(19-17-34)20-21-36/h23-25,28-29,36H,5-22,26-27H2,1-4H3
InChIKeyQTKXMAVARKDMAR-UHFFFAOYSA-N
XLogP6.42
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
CID 177180308
ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
CID 177180317
3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
CID 166142941
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate (CID 177180268) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate is CCCCC(CC)COc1cc(OCC(CC)CCCC)cc(C(=O)OCCCCN2CCN(CCO)CC2)c1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate?
The InChIKey is QTKXMAVARKDMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O5/c1-5-9-13-28(7-3)26-39-31-23-30(24-32(25-31)40-27-29(8-4)14-10-6-2)33(37)38-22-12-11-15-34-16-18-35(19-17-34)20-21-36/h23-25,28-29,36H,5-22,26-27H2,1-4H3.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate?
4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate has a molecular weight of 562.84 g/mol, XLogP of 6.42, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate is sourced from PubChem (CID 177180268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).