N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C21H23N3O3 — CID 138997237

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1cccc(-c2nnc(C(C)N(C)Cc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C21H23N3O3/c1-14-5-4-6-17(11-14)21-23-22-20(27-21)15(2)24(3)13-16-7-8-18-19(12-16)26-10-9-25-18/h4-8,11-12,15H,9-10,13H2,1-3H3
InChIKeyRQKQUBRTXQAHMJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.01
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 138997237) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID138997237
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1cccc(-c2nnc(C(C)N(C)Cc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C21H23N3O3/c1-14-5-4-6-17(11-14)21-23-22-20(27-21)15(2)24(3)13-16-7-8-18-19(12-16)26-10-9-25-18/h4-8,11-12,15H,9-10,13H2,1-3H3
InChIKeyRQKQUBRTXQAHMJ-UHFFFAOYSA-N
XLogP4.01
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8559359
(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 41144748
N-tert-butyl-2-[methyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]acetamide
CID 8768310
2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9127251
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 99958125
(4-chlorophenyl)methyl-methyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8540659
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 41166930
(1R)-N-methyl-N-[(2-methylphenyl)methyl]-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 9450761

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 138997237) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine is Cc1cccc(-c2nnc(C(C)N(C)Cc3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is RQKQUBRTXQAHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-5-4-6-17(11-14)21-23-22-20(27-21)15(2)24(3)13-16-7-8-18-19(12-16)26-10-9-25-18/h4-8,11-12,15H,9-10,13H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 365.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 138997237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).