2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine

C30H34N4O2 — CID 142679409

IUPAC2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine
SMILESCc1ccc(N2CCN(CCNCc3cc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)c(C)c1
InChIInChI=1S/C30H34N4O2/c1-23-8-13-30(24(2)20-23)34-18-16-33(17-19-34)15-14-31-22-28-21-29(32-36-28)25-9-11-27(12-10-25)35-26-6-4-3-5-7-26/h3-13,20-21,31H,14-19,22H2,1-2H3
InChIKeyLODYNVTZUVWILH-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.66
Rot. Bonds9

About 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine

2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine (PubChem CID 142679409) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine
PubChem CID142679409
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine
SMILESCc1ccc(N2CCN(CCNCc3cc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)c(C)c1
InChIInChI=1S/C30H34N4O2/c1-23-8-13-30(24(2)20-23)34-18-16-33(17-19-34)15-14-31-22-28-21-29(32-36-28)25-9-11-27(12-10-25)35-26-6-4-3-5-7-26/h3-13,20-21,31H,14-19,22H2,1-2H3
InChIKeyLODYNVTZUVWILH-UHFFFAOYSA-N
XLogP5.66
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
CID 142679500
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679914
N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 142679571
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine
CID 71556201
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine
CID 142679597
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
5-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-phenoxyphenyl)-1,2-oxazole
CID 142647992
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole
CID 22727335
1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine
CID 4741820
N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 142679823
1-(2,4-dimethylphenyl)-4-[[(1R,2R)-2-methyl-2-phenylcyclopropyl]methyl]piperazine
CID 25141221

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine (CID 142679409) is 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine is Cc1ccc(N2CCN(CCNCc3cc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine?
The InChIKey is LODYNVTZUVWILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-23-8-13-30(24(2)20-23)34-18-16-33(17-19-34)15-14-31-22-28-21-29(32-36-28)25-9-11-27(12-10-25)35-26-6-4-3-5-7-26/h3-13,20-21,31H,14-19,22H2,1-2H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine?
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine has a molecular weight of 482.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 142679409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).