ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride

C23H39ClN2O3 — CID 54611705

IUPACethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride
SMILESCCCC(C)c1ccc(OCCCCCN2CCN(C(=O)OCC)CC2)cc1.Cl
InChIInChI=1S/C23H38N2O3.ClH/c1-4-9-20(3)21-10-12-22(13-11-21)28-19-8-6-7-14-24-15-17-25(18-16-24)23(26)27-5-2;/h10-13,20H,4-9,14-19H2,1-3H3;1H
InChIKeyYNULQLPDZDDOBP-UHFFFAOYSA-N
MW427.03 g/mol
LogP5.34
Rot. Bonds11

About ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 54611705) has the molecular formula C23H39ClN2O3 and a molecular weight of 427.03 g/mol. Its IUPAC name is ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride
PubChem CID54611705
Molecular FormulaC23H39ClN2O3
Molecular Weight427.03 g/mol
Exact Mass426.26
IUPAC Nameethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride
SMILESCCCC(C)c1ccc(OCCCCCN2CCN(C(=O)OCC)CC2)cc1.Cl
InChIInChI=1S/C23H38N2O3.ClH/c1-4-9-20(3)21-10-12-22(13-11-21)28-19-8-6-7-14-24-15-17-25(18-16-24)23(26)27-5-2;/h10-13,20H,4-9,14-19H2,1-3H3;1H
InChIKeyYNULQLPDZDDOBP-UHFFFAOYSA-N
XLogP5.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-pentan-2-ylphenoxy)hexyl]piperazine;hydrochloride
CID 54605432
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
CID 53350564
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 59837463
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-(5-oxohexyl)piperazine-1-carboxylate
CID 107877302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride (CID 54611705) is ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride is CCCC(C)c1ccc(OCCCCCN2CCN(C(=O)OCC)CC2)cc1.Cl.
What is the InChIKey of ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is YNULQLPDZDDOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3.ClH/c1-4-9-20(3)21-10-12-22(13-11-21)28-19-8-6-7-14-24-15-17-25(18-16-24)23(26)27-5-2;/h10-13,20H,4-9,14-19H2,1-3H3;1H.
What are the key properties of ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 427.03 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-pentan-2-ylphenoxy)pentyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 54611705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).