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

C17H22N2O3S — CID 75439478

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOc1cc(CN(C)CCc2ncc(C)s2)cc2c1OCCO2
InChIInChI=1S/C17H22N2O3S/c1-12-10-18-16(23-12)4-5-19(2)11-13-8-14(20-3)17-15(9-13)21-6-7-22-17/h8-10H,4-7,11H2,1-3H3
InChIKeyWQZNKOPOHNUKST-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.91
Rot. Bonds6

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

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 75439478) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID75439478
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOc1cc(CN(C)CCc2ncc(C)s2)cc2c1OCCO2
InChIInChI=1S/C17H22N2O3S/c1-12-10-18-16(23-12)4-5-19(2)11-13-8-14(20-3)17-15(9-13)21-6-7-22-17/h8-10H,4-7,11H2,1-3H3
InChIKeyWQZNKOPOHNUKST-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 75439478) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is COc1cc(CN(C)CCc2ncc(C)s2)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is WQZNKOPOHNUKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12-10-18-16(23-12)4-5-19(2)11-13-8-14(20-3)17-15(9-13)21-6-7-22-17/h8-10H,4-7,11H2,1-3H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 75439478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).