N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine

C24H27ClN4O3 — CID 142679836

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
SMILESClc1cccc(N2CCN(CCCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c1
InChIInChI=1S/C24H27ClN4O3/c25-19-3-1-4-20(14-19)29-11-9-28(10-12-29)8-2-7-26-16-21-15-22(27-32-21)18-5-6-23-24(13-18)31-17-30-23/h1,3-6,13-15,26H,2,7-12,16-17H2
InChIKeyVWPSDHIVSUPZST-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.03
Rot. Bonds8

About N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine (PubChem CID 142679836) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
PubChem CID142679836
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
SMILESClc1cccc(N2CCN(CCCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c1
InChIInChI=1S/C24H27ClN4O3/c25-19-3-1-4-20(14-19)29-11-9-28(10-12-29)8-2-7-26-16-21-15-22(27-32-21)18-5-6-23-24(13-18)31-17-30-23/h1,3-6,13-15,26H,2,7-12,16-17H2
InChIKeyVWPSDHIVSUPZST-UHFFFAOYSA-N
XLogP4.03
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.03
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

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
CID 142679500
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-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 142679761
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 119126175
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 119125309
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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 119114170
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 66575751
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methanamine
CID 62424244
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 9346578

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 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) is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine is Clc1cccc(N2CCN(CCCNCc3cc(-c4ccc5c(c4)OCO5)no3)CC2)c1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine?
The InChIKey is VWPSDHIVSUPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c25-19-3-1-4-20(14-19)29-11-9-28(10-12-29)8-2-7-26-16-21-15-22(27-32-21)18-5-6-23-24(13-18)31-17-30-23/h1,3-6,13-15,26H,2,7-12,16-17H2.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine?
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 454.96 g/mol, XLogP of 4.03, 8 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]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 142679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).