N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C18H22N4O — CID 95610730

IUPACN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCCc1oc2ccccc2c1CNC[C@H]1CCc2nncn2C1
InChIInChI=1S/C18H22N4O/c1-2-16-15(14-5-3-4-6-17(14)23-16)10-19-9-13-7-8-18-21-20-12-22(18)11-13/h3-6,12-13,19H,2,7-11H2,1H3/t13-/m1/s1
InChIKeyCWNJCIDTSXDFMR-CYBMUJFWSA-N
MW310.40 g/mol
LogP2.94
Rot. Bonds5

About N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 95610730) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID95610730
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCCc1oc2ccccc2c1CNC[C@H]1CCc2nncn2C1
InChIInChI=1S/C18H22N4O/c1-2-16-15(14-5-3-4-6-17(14)23-16)10-19-9-13-7-8-18-21-20-12-22(18)11-13/h3-6,12-13,19H,2,7-11H2,1H3/t13-/m1/s1
InChIKeyCWNJCIDTSXDFMR-CYBMUJFWSA-N
XLogP2.94
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 95610730) is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is CCc1oc2ccccc2c1CNC[C@H]1CCc2nncn2C1.
What is the InChIKey of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is CWNJCIDTSXDFMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-16-15(14-5-3-4-6-17(14)23-16)10-19-9-13-7-8-18-21-20-12-22(18)11-13/h3-6,12-13,19H,2,7-11H2,1H3/t13-/m1/s1.
What are the key properties of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 310.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 95610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).