N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine

C18H18N2O4 — CID 133384360

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C18H18N2O4/c1-21-9-8-20(18-19-14-4-2-3-5-15(14)24-18)11-13-6-7-16-17(10-13)23-12-22-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyQRPMBBMSAMDAMT-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.21
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine (PubChem CID 133384360) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
PubChem CID133384360
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C18H18N2O4/c1-21-9-8-20(18-19-14-4-2-3-5-15(14)24-18)11-13-6-7-16-17(10-13)23-12-22-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyQRPMBBMSAMDAMT-UHFFFAOYSA-N
XLogP3.21
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine (CID 133384360) is N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine is COCCN(Cc1ccc2c(c1)OCO2)c1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
The InChIKey is QRPMBBMSAMDAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-21-9-8-20(18-19-14-4-2-3-5-15(14)24-18)11-13-6-7-16-17(10-13)23-12-22-16/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine has a molecular weight of 326.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 133384360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).