2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine

C36H74N8O3 — CID 139545989

IUPAC2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
SMILESCOCCN1CCN(CCCOCC2CN(CCCN3CCN(CCOCCCCCCN4CCN(C)CC4)CC3)CCN2C)CC1
InChIInChI=1S/C36H74N8O3/c1-37-14-17-39(18-15-37)10-6-4-5-7-30-46-33-29-43-26-20-40(21-27-43)11-8-12-44-19-16-38(2)36(34-44)35-47-31-9-13-41-22-24-42(25-23-41)28-32-45-3/h36H,4-35H2,1-3H3
InChIKeyDTBITNCHHKHLPW-UHFFFAOYSA-N
MW667.04 g/mol
LogP1.11
Rot. Bonds23

About 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine

2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (PubChem CID 139545989) has the molecular formula C36H74N8O3 and a molecular weight of 667.04 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
PubChem CID139545989
Molecular FormulaC36H74N8O3
Molecular Weight667.04 g/mol
Exact Mass666.59
IUPAC Name2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine
SMILESCOCCN1CCN(CCCOCC2CN(CCCN3CCN(CCOCCCCCCN4CCN(C)CC4)CC3)CCN2C)CC1
InChIInChI=1S/C36H74N8O3/c1-37-14-17-39(18-15-37)10-6-4-5-7-30-46-33-29-43-26-20-40(21-27-43)11-8-12-44-19-16-38(2)36(34-44)35-47-31-9-13-41-22-24-42(25-23-41)28-32-45-3/h36H,4-35H2,1-3H3
InChIKeyDTBITNCHHKHLPW-UHFFFAOYSA-N
XLogP1.11
TPSA53.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The IUPAC name of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine (CID 139545989) is 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine.
What is the SMILES notation for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The canonical SMILES for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is COCCN1CCN(CCCOCC2CN(CCCN3CCN(CCOCCCCCCN4CCN(C)CC4)CC3)CCN2C)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
The InChIKey is DTBITNCHHKHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N8O3/c1-37-14-17-39(18-15-37)10-6-4-5-7-30-46-33-29-43-26-20-40(21-27-43)11-8-12-44-19-16-38(2)36(34-44)35-47-31-9-13-41-22-24-42(25-23-41)28-32-45-3/h36H,4-35H2,1-3H3.
What are the key properties of 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine?
2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine has a molecular weight of 667.04 g/mol, XLogP of 1.11, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyethyl)piperazin-1-yl]propoxymethyl]-1-methyl-4-[3-[4-[2-[6-(4-methylpiperazin-1-yl)hexoxy]ethyl]piperazin-1-yl]propyl]piperazine is sourced from PubChem (CID 139545989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).