1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine

C28H41ClN2O — CID 19705

IUPAC1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine
SMILESCCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3
InChIKeyLRQIJOWDNRNLDY-UHFFFAOYSA-N
MW457.10 g/mol
LogP7.10
Rot. Bonds11

About 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine

1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine (PubChem CID 19705) has the molecular formula C28H41ClN2O and a molecular weight of 457.10 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine
PubChem CID19705
Molecular FormulaC28H41ClN2O
Molecular Weight457.10 g/mol
Exact Mass456.29
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine
SMILESCCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3
InChIKeyLRQIJOWDNRNLDY-UHFFFAOYSA-N
XLogP7.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.10
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine (CID 19705) is 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine is CCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine?
The InChIKey is LRQIJOWDNRNLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine?
1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine has a molecular weight of 457.10 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine is sourced from PubChem (CID 19705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).