N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine

C17H21N3O4 — CID 128972081

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
SMILESCc1noc(C(NCc2cccc3c2OCO3)C2CCOCC2)n1
InChIInChI=1S/C17H21N3O4/c1-11-19-17(24-20-11)15(12-5-7-21-8-6-12)18-9-13-3-2-4-14-16(13)23-10-22-14/h2-4,12,15,18H,5-10H2,1H3
InChIKeyKTGRSAWSOWZWSS-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.36
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine (PubChem CID 128972081) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
PubChem CID128972081
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
SMILESCc1noc(C(NCc2cccc3c2OCO3)C2CCOCC2)n1
InChIInChI=1S/C17H21N3O4/c1-11-19-17(24-20-11)15(12-5-7-21-8-6-12)18-9-13-3-2-4-14-16(13)23-10-22-14/h2-4,12,15,18H,5-10H2,1H3
InChIKeyKTGRSAWSOWZWSS-UHFFFAOYSA-N
XLogP2.36
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 16188622
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine
CID 16188142
3-(1,3-Benzodioxol-5-yl)-5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole
CID 16189793
3-(3-Cyclopentyloxy-4-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 44189686
5-{[{[3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone
CID 16189813
1-{[3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine
CID 16191360
N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine
CID 16188759
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentanamine
CID 53506263
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide
CID 28960977
4-[3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine
CID 2761151
US10336775, Example 4
CID 118911166
N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 6494909

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine (CID 128972081) is N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine is Cc1noc(C(NCc2cccc3c2OCO3)C2CCOCC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The InChIKey is KTGRSAWSOWZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-19-17(24-20-11)15(12-5-7-21-8-6-12)18-9-13-3-2-4-14-16(13)23-10-22-14/h2-4,12,15,18H,5-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine has a molecular weight of 331.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 128972081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).