1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine

C30H37ClN2O2 — CID 25155851

IUPAC1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H37ClN2O2/c1-34-29-13-7-9-25(23-29)15-16-26-10-3-4-14-30(26)35-22-6-2-5-17-32-18-20-33(21-19-32)28-12-8-11-27(31)24-28/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3
InChIKeyRRFOHVSSMLSIPZ-UHFFFAOYSA-N
MW493.09 g/mol
LogP6.51
Rot. Bonds12

About 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine

1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine (PubChem CID 25155851) has the molecular formula C30H37ClN2O2 and a molecular weight of 493.09 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine
PubChem CID25155851
Molecular FormulaC30H37ClN2O2
Molecular Weight493.09 g/mol
Exact Mass492.25
IUPAC Name1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H37ClN2O2/c1-34-29-13-7-9-25(23-29)15-16-26-10-3-4-14-30(26)35-22-6-2-5-17-32-18-20-33(21-19-32)28-12-8-11-27(31)24-28/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3
InChIKeyRRFOHVSSMLSIPZ-UHFFFAOYSA-N
XLogP6.51
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.09
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine (CID 25155851) is 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine is COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine?
The InChIKey is RRFOHVSSMLSIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O2/c1-34-29-13-7-9-25(23-29)15-16-26-10-3-4-14-30(26)35-22-6-2-5-17-32-18-20-33(21-19-32)28-12-8-11-27(31)24-28/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine?
1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine has a molecular weight of 493.09 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]piperazine is sourced from PubChem (CID 25155851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).