N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

C20H21N3O3 — CID 55625618

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCN(Cc1ccc2c(c1)OCO2)Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C20H21N3O3/c1-3-23(11-15-6-9-17-18(10-15)25-13-24-17)12-19-21-22-20(26-19)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3
InChIKeyQLJHTGJVWRBBPK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.80
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 55625618) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID55625618
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCN(Cc1ccc2c(c1)OCO2)Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C20H21N3O3/c1-3-23(11-15-6-9-17-18(10-15)25-13-24-17)12-19-21-22-20(26-19)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3
InChIKeyQLJHTGJVWRBBPK-UHFFFAOYSA-N
XLogP3.80
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 55446205
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
1-[ethyl-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]-2-methylpropan-2-ol
CID 78962061
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 55542053
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 71892726
1-(4-tert-butylphenyl)-N-methyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 33182726
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 55625618) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCN(Cc1ccc2c(c1)OCO2)Cc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is QLJHTGJVWRBBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-23(11-15-6-9-17-18(10-15)25-13-24-17)12-19-21-22-20(26-19)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 351.41 g/mol, XLogP of 3.80, 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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 55625618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).