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

C18H24N4O — CID 95329757

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCCc1nnc2n1C[C@@H](CNCc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C18H24N4O/c1-2-17-20-21-18-6-4-14(12-22(17)18)11-19-10-13-3-5-16-15(9-13)7-8-23-16/h3,5,9,14,19H,2,4,6-8,10-12H2,1H3/t14-/m1/s1
InChIKeyOZERKOKVBBVINW-CQSZACIVSA-N
MW312.42 g/mol
LogP2.13
Rot. Bonds5

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

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 95329757) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID95329757
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCCc1nnc2n1C[C@@H](CNCc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C18H24N4O/c1-2-17-20-21-18-6-4-14(12-22(17)18)11-19-10-13-3-5-16-15(9-13)7-8-23-16/h3,5,9,14,19H,2,4,6-8,10-12H2,1H3/t14-/m1/s1
InChIKeyOZERKOKVBBVINW-CQSZACIVSA-N
XLogP2.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 95329757) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is CCc1nnc2n1C[C@@H](CNCc1ccc3c(c1)CCO3)CC2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is OZERKOKVBBVINW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-17-20-21-18-6-4-14(12-22(17)18)11-19-10-13-3-5-16-15(9-13)7-8-23-16/h3,5,9,14,19H,2,4,6-8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 312.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 95329757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).