1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine

C30H38N2O4 — CID 3146122

IUPAC1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine
SMILESC(#CCN1CCN(CC#CCOCCCOc2ccccc2)CC1)COCCCOc1ccccc1
InChIInChI=1S/C30H38N2O4/c1-3-13-29(14-4-1)35-27-11-25-33-23-9-7-17-31-19-21-32(22-20-31)18-8-10-24-34-26-12-28-36-30-15-5-2-6-16-30/h1-6,13-16H,11-12,17-28H2
InChIKeySOEJOKUIKJFIMV-UHFFFAOYSA-N
MW490.64 g/mol
LogP3.58
Rot. Bonds14

About 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine

1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine (PubChem CID 3146122) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine.

Molecular Properties

Compound Name1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine
PubChem CID3146122
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine
SMILESC(#CCN1CCN(CC#CCOCCCOc2ccccc2)CC1)COCCCOc1ccccc1
InChIInChI=1S/C30H38N2O4/c1-3-13-29(14-4-1)35-27-11-25-33-23-9-7-17-31-19-21-32(22-20-31)18-8-10-24-34-26-12-28-36-30-15-5-2-6-16-30/h1-6,13-16H,11-12,17-28H2
InChIKeySOEJOKUIKJFIMV-UHFFFAOYSA-N
XLogP3.58
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-2-ynoxy)butoxybenzene
CID 140992302
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
hydron;4-[4-(3-phenylprop-2-ynoxy)but-2-ynyl]morpholine;chloride
CID 659831
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
4-[3-(2-phenoxyethoxy)prop-1-ynyl]piperidine
CID 162371992
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
3-[2-(3-phenoxypropoxy)ethoxy]propan-1-ol
CID 23045273
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine?
The IUPAC name of 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine (CID 3146122) is 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine.
What is the SMILES notation for 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine?
The canonical SMILES for 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine is C(#CCN1CCN(CC#CCOCCCOc2ccccc2)CC1)COCCCOc1ccccc1.
What is the InChIKey of 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine?
The InChIKey is SOEJOKUIKJFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-3-13-29(14-4-1)35-27-11-25-33-23-9-7-17-31-19-21-32(22-20-31)18-8-10-24-34-26-12-28-36-30-15-5-2-6-16-30/h1-6,13-16H,11-12,17-28H2.
What are the key properties of 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine?
1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine has a molecular weight of 490.64 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine is sourced from PubChem (CID 3146122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).