1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine

C21H35ClN2O — CID 2216579

IUPAC1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine
SMILESCCN1CCN(CCCCOc2ccc(C(C)(C)CC)cc2Cl)CC1
InChIInChI=1S/C21H35ClN2O/c1-5-21(3,4)18-9-10-20(19(22)17-18)25-16-8-7-11-24-14-12-23(6-2)13-15-24/h9-10,17H,5-8,11-16H2,1-4H3
InChIKeyYIANWWDJDOAPIT-UHFFFAOYSA-N
MW366.98 g/mol
LogP4.82
Rot. Bonds9

About 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine

1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine (PubChem CID 2216579) has the molecular formula C21H35ClN2O and a molecular weight of 366.98 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine
PubChem CID2216579
Molecular FormulaC21H35ClN2O
Molecular Weight366.98 g/mol
Exact Mass366.24
IUPAC Name1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine
SMILESCCN1CCN(CCCCOc2ccc(C(C)(C)CC)cc2Cl)CC1
InChIInChI=1S/C21H35ClN2O/c1-5-21(3,4)18-9-10-20(19(22)17-18)25-16-8-7-11-24-14-12-23(6-2)13-15-24/h9-10,17H,5-8,11-16H2,1-4H3
InChIKeyYIANWWDJDOAPIT-UHFFFAOYSA-N
XLogP4.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine?
The IUPAC name of 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine (CID 2216579) is 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine?
The canonical SMILES for 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine is CCN1CCN(CCCCOc2ccc(C(C)(C)CC)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine?
The InChIKey is YIANWWDJDOAPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN2O/c1-5-21(3,4)18-9-10-20(19(22)17-18)25-16-8-7-11-24-14-12-23(6-2)13-15-24/h9-10,17H,5-8,11-16H2,1-4H3.
What are the key properties of 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine?
1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine has a molecular weight of 366.98 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine is sourced from PubChem (CID 2216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).