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

C25H30N4O3 — CID 142679500

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
SMILESCc1ccc(N2CCN(CCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3/c1-18-3-5-23(19(2)13-18)29-11-9-28(10-12-29)8-7-26-16-21-15-22(27-32-21)20-4-6-24-25(14-20)31-17-30-24/h3-6,13-15,26H,7-12,16-17H2,1-2H3
InChIKeyUWNTUZVILHYPQK-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.60
Rot. Bonds7

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

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine (PubChem CID 142679500) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
PubChem CID142679500
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
SMILESCc1ccc(N2CCN(CCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3/c1-18-3-5-23(19(2)13-18)29-11-9-28(10-12-29)8-7-26-16-21-15-22(27-32-21)20-4-6-24-25(14-20)31-17-30-24/h3-6,13-15,26H,7-12,16-17H2,1-2H3
InChIKeyUWNTUZVILHYPQK-UHFFFAOYSA-N
XLogP3.60
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679409
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
CID 142679836
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-ethyl-2-(4-phenylpiperazin-1-yl)ethanamine
CID 142679665
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 142679452
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679914
N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine
CID 142679597
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
1,3-benzodioxol-5-ylmethyl-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]azanium
CID 7357343
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
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 119114170
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine (CID 142679500) is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine is Cc1ccc(N2CCN(CCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c(C)c1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine?
The InChIKey is UWNTUZVILHYPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-3-5-23(19(2)13-18)29-11-9-28(10-12-29)8-7-26-16-21-15-22(27-32-21)20-4-6-24-25(14-20)31-17-30-24/h3-6,13-15,26H,7-12,16-17H2,1-2H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine has a molecular weight of 434.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 142679500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).