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

C27H40ClN3O4 — CID 118109114

IUPAC2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H40ClN3O4/c28-26-8-6-25(7-9-26)27(24-4-2-1-3-5-24)31-13-11-30(12-14-31)15-17-33-19-21-35-23-22-34-20-18-32-16-10-29/h1-9,27H,10-23,29H2
InChIKeyUDJCGMDVNWTYJW-UHFFFAOYSA-N
MW506.09 g/mol
LogP3.07
Rot. Bonds17

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

2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 118109114) has the molecular formula C27H40ClN3O4 and a molecular weight of 506.09 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID118109114
Molecular FormulaC27H40ClN3O4
Molecular Weight506.09 g/mol
Exact Mass505.27
IUPAC Name2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H40ClN3O4/c28-26-8-6-25(7-9-26)27(24-4-2-1-3-5-24)31-13-11-30(12-14-31)15-17-33-19-21-35-23-22-34-20-18-32-16-10-29/h1-9,27H,10-23,29H2
InChIKeyUDJCGMDVNWTYJW-UHFFFAOYSA-N
XLogP3.07
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.09
LogP ≤ 53.07
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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 118109114) is 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is UDJCGMDVNWTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O4/c28-26-8-6-25(7-9-26)27(24-4-2-1-3-5-24)31-13-11-30(12-14-31)15-17-33-19-21-35-23-22-34-20-18-32-16-10-29/h1-9,27H,10-23,29H2.
What are the key properties of 2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 506.09 g/mol, XLogP of 3.07, 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 118109114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).