2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

C27H39Cl2N3O4 — CID 118109321

IUPAC2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H39Cl2N3O4/c28-25-5-1-23(2-6-25)27(24-3-7-26(29)8-4-24)32-12-10-31(11-13-32)14-16-34-18-20-36-22-21-35-19-17-33-15-9-30/h1-8,27H,9-22,30H2
InChIKeyIHHQFBOSWSRNSV-UHFFFAOYSA-N
MW540.53 g/mol
LogP3.73
Rot. Bonds17

About 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 118109321) has the molecular formula C27H39Cl2N3O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID118109321
Molecular FormulaC27H39Cl2N3O4
Molecular Weight540.53 g/mol
Exact Mass539.23
IUPAC Name2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H39Cl2N3O4/c28-25-5-1-23(2-6-25)27(24-3-7-26(29)8-4-24)32-12-10-31(11-13-32)14-16-34-18-20-36-22-21-35-19-17-33-15-9-30/h1-8,27H,9-22,30H2
InChIKeyIHHQFBOSWSRNSV-UHFFFAOYSA-N
XLogP3.73
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 118109321) is 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is IHHQFBOSWSRNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N3O4/c28-25-5-1-23(2-6-25)27(24-3-7-26(29)8-4-24)32-12-10-31(11-13-32)14-16-34-18-20-36-22-21-35-19-17-33-15-9-30/h1-8,27H,9-22,30H2.
What are the key properties of 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 540.53 g/mol, XLogP of 3.73, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 118109321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).