ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine

C29H54N2O4 — CID 155740003

IUPACethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine
SMILESCC.CCc1ccc(CN2CCN(CCOCCOCCOCCOCCCC(C)C)CC2)cc1
InChIInChI=1S/C27H48N2O4.C2H6/c1-4-26-7-9-27(10-8-26)24-29-13-11-28(12-14-29)15-17-31-19-21-33-23-22-32-20-18-30-16-5-6-25(2)3;1-2/h7-10,25H,4-6,11-24H2,1-3H3;1-2H3
InChIKeyXZRWHFQNLNSHRW-UHFFFAOYSA-N
MW494.76 g/mol
LogP4.90
Rot. Bonds19

About ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine

ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine (PubChem CID 155740003) has the molecular formula C29H54N2O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine.

Molecular Properties

Compound Nameethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine
PubChem CID155740003
Molecular FormulaC29H54N2O4
Molecular Weight494.76 g/mol
Exact Mass494.41
IUPAC Nameethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine
SMILESCC.CCc1ccc(CN2CCN(CCOCCOCCOCCOCCCC(C)C)CC2)cc1
InChIInChI=1S/C27H48N2O4.C2H6/c1-4-26-7-9-27(10-8-26)24-29-13-11-28(12-14-29)15-17-31-19-21-33-23-22-32-20-18-30-16-5-6-25(2)3;1-2/h7-10,25H,4-6,11-24H2,1-3H3;1-2H3
InChIKeyXZRWHFQNLNSHRW-UHFFFAOYSA-N
XLogP4.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.76
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine?
The IUPAC name of ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine (CID 155740003) is ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine.
What is the SMILES notation for ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine?
The canonical SMILES for ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine is CC.CCc1ccc(CN2CCN(CCOCCOCCOCCOCCCC(C)C)CC2)cc1.
What is the InChIKey of ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine?
The InChIKey is XZRWHFQNLNSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O4.C2H6/c1-4-26-7-9-27(10-8-26)24-29-13-11-28(12-14-29)15-17-31-19-21-33-23-22-32-20-18-30-16-5-6-25(2)3;1-2/h7-10,25H,4-6,11-24H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine?
ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine has a molecular weight of 494.76 g/mol, XLogP of 4.90, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine is sourced from PubChem (CID 155740003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).