2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole

C20H21N3O3 — CID 8023046

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C20H21N3O3/c1-2-4-17-16(3-1)21-20(26-17)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)25-14-24-18/h1-6,11H,7-10,12-14H2
InChIKeySFWPYTKHCOXBGP-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.87
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 8023046) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID8023046
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C20H21N3O3/c1-2-4-17-16(3-1)21-20(26-17)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)25-14-24-18/h1-6,11H,7-10,12-14H2
InChIKeySFWPYTKHCOXBGP-UHFFFAOYSA-N
XLogP2.87
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole
CID 24618098
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone
CID 16584592
1-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)ethanol
CID 66461659
1-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)ethanamine
CID 43118553
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178
2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
CID 10311719

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole (CID 8023046) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole is c1ccc2oc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is SFWPYTKHCOXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-4-17-16(3-1)21-20(26-17)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)25-14-24-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 351.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 8023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).