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

C23H27N5O3 — CID 142679452

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
SMILESCN(CCN1CCN(c2ccccn2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C23H27N5O3/c1-26(8-9-27-10-12-28(13-11-27)23-4-2-3-7-24-23)16-19-15-20(25-31-19)18-5-6-21-22(14-18)30-17-29-21/h2-7,14-15H,8-13,16-17H2,1H3
InChIKeyNETPFFMICGXIHN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.72
Rot. Bonds7

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

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine (PubChem CID 142679452) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
PubChem CID142679452
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
SMILESCN(CCN1CCN(c2ccccn2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C23H27N5O3/c1-26(8-9-27-10-12-28(13-11-27)23-4-2-3-7-24-23)16-19-15-20(25-31-19)18-5-6-21-22(14-18)30-17-29-21/h2-7,14-15H,8-13,16-17H2,1H3
InChIKeyNETPFFMICGXIHN-UHFFFAOYSA-N
XLogP2.72
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-ethyl-2-(4-phenylpiperazin-1-yl)ethanamine
CID 142679665
N-methyl-N-[[3-(4-phenylmethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 142679984
1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679559
N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 142679762
[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
CID 68758964
2-(1,3-benzodioxol-5-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432368
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
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
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
CID 142679500
1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 59465180
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23910259

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine?
The IUPAC name of 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) is N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine is CN(CCN1CCN(c2ccccn2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine?
The InChIKey is NETPFFMICGXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26(8-9-27-10-12-28(13-11-27)23-4-2-3-7-24-23)16-19-15-20(25-31-19)18-5-6-21-22(14-18)30-17-29-21/h2-7,14-15H,8-13,16-17H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine has a molecular weight of 421.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 142679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).