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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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 133384344
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 133384353
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552
2-[1,3-benzoxazol-2-yl(benzyl)amino]ethanol
CID 60979792
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
CID 62007408
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055016
4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
CID 59164586
N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
CID 80672616
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylquinazolin-4-amine
CID 24607854

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).