N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

C17H22N2O3S — CID 77088132

IUPACN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCOc1cc2c(cc1CN(C)CCc1scnc1C)OCCO2
InChIInChI=1S/C17H22N2O3S/c1-12-17(23-11-18-12)4-5-19(2)10-13-8-15-16(9-14(13)20-3)22-7-6-21-15/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYTEUEMILOJMTDM-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.91
Rot. Bonds6

About N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 77088132) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID77088132
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCOc1cc2c(cc1CN(C)CCc1scnc1C)OCCO2
InChIInChI=1S/C17H22N2O3S/c1-12-17(23-11-18-12)4-5-19(2)10-13-8-15-16(9-14(13)20-3)22-7-6-21-15/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYTEUEMILOJMTDM-UHFFFAOYSA-N
XLogP2.91
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine (CID 77088132) is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine is COc1cc2c(cc1CN(C)CCc1scnc1C)OCCO2.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is YTEUEMILOJMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12-17(23-11-18-12)4-5-19(2)10-13-8-15-16(9-14(13)20-3)22-7-6-21-15/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine?
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 334.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 77088132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).