2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide

C22H30N4O4 — CID 42856425

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCN(C)C(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C22H30N4O4/c1-3-6-24(2)22(27)18-16-30-21(23-18)15-26-9-7-25(8-10-26)14-17-4-5-19-20(13-17)29-12-11-28-19/h4-5,13,16H,3,6-12,14-15H2,1-2H3
InChIKeyJJQLCTUUSGDIRF-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.25
Rot. Bonds7

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide (PubChem CID 42856425) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
PubChem CID42856425
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCN(C)C(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C22H30N4O4/c1-3-6-24(2)22(27)18-16-30-21(23-18)15-26-9-7-25(8-10-26)14-17-4-5-19-20(13-17)29-12-11-28-19/h4-5,13,16H,3,6-12,14-15H2,1-2H3
InChIKeyJJQLCTUUSGDIRF-UHFFFAOYSA-N
XLogP2.25
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051831
2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
CID 42856451
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856358
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-benzyl-N-methyl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856415
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
CID 42856485
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986221
N-(2-hydroxypropyl)-N-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 56760039
N-cyclohexyl-N-methyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856464

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide (CID 42856425) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide is CCCN(C)C(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The InChIKey is JJQLCTUUSGDIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-6-24(2)22(27)18-16-30-21(23-18)15-26-9-7-25(8-10-26)14-17-4-5-19-20(13-17)29-12-11-28-19/h4-5,13,16H,3,6-12,14-15H2,1-2H3.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42856425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).