N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C17H22N4O3 — CID 71929314

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOc1cc(CNC(C)c2nnc3n2CCCC3)cc2c1OCO2
InChIInChI=1S/C17H22N4O3/c1-11(17-20-19-15-5-3-4-6-21(15)17)18-9-12-7-13(22-2)16-14(8-12)23-10-24-16/h7-8,11,18H,3-6,9-10H2,1-2H3
InChIKeyOZIBNAKXUMGMHH-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.20
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 71929314) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID71929314
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOc1cc(CNC(C)c2nnc3n2CCCC3)cc2c1OCO2
InChIInChI=1S/C17H22N4O3/c1-11(17-20-19-15-5-3-4-6-21(15)17)18-9-12-7-13(22-2)16-14(8-12)23-10-24-16/h7-8,11,18H,3-6,9-10H2,1-2H3
InChIKeyOZIBNAKXUMGMHH-UHFFFAOYSA-N
XLogP2.20
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine with MolForge

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
(1S)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97024838
(1R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97024840
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886609
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 115614634
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 71929314) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is COc1cc(CNC(C)c2nnc3n2CCCC3)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is OZIBNAKXUMGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(17-20-19-15-5-3-4-6-21(15)17)18-9-12-7-13(22-2)16-14(8-12)23-10-24-16/h7-8,11,18H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 330.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 71929314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).