1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine

C29H36N2O2 — CID 42867816

IUPAC1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine
SMILESCOc1ccc(C(CCN2CCN(c3ccc(C)c(C)c3)CC2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O2/c1-22-5-11-28(12-6-22)33-29(25-8-13-27(32-4)14-9-25)15-16-30-17-19-31(20-18-30)26-10-7-23(2)24(3)21-26/h5-14,21,29H,15-20H2,1-4H3
InChIKeyRFUNUBIGXUDPRG-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.95
Rot. Bonds8

About 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine

1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine (PubChem CID 42867816) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine
PubChem CID42867816
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine
SMILESCOc1ccc(C(CCN2CCN(c3ccc(C)c(C)c3)CC2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O2/c1-22-5-11-28(12-6-22)33-29(25-8-13-27(32-4)14-9-25)15-16-30-17-19-31(20-18-30)26-10-7-23(2)24(3)21-26/h5-14,21,29H,15-20H2,1-4H3
InChIKeyRFUNUBIGXUDPRG-UHFFFAOYSA-N
XLogP5.95
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
4-[3-(4-fluoro-3-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42869879
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
4-[3-(2,5-dimethoxyphenyl)-3-(4-methylphenoxy)propyl]morpholine
CID 42867915
[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281866
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
4-[3-(2-fluoro-5-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42867792
1-[(3R)-3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]-4-phenylpiperazine
CID 92998444
N-(2,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033747
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine (CID 42867816) is 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine is COc1ccc(C(CCN2CCN(c3ccc(C)c(C)c3)CC2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine?
The InChIKey is RFUNUBIGXUDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22-5-11-28(12-6-22)33-29(25-8-13-27(32-4)14-9-25)15-16-30-17-19-31(20-18-30)26-10-7-23(2)24(3)21-26/h5-14,21,29H,15-20H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine?
1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine has a molecular weight of 444.62 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine is sourced from PubChem (CID 42867816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).