3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C17H30N6O — CID 109384224

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N(C)CC1CCOC1
InChIInChI=1S/C17H30N6O/c1-3-18-17(22(2)12-14-8-10-24-13-14)19-11-16-21-20-15-7-5-4-6-9-23(15)16/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyISEVIULSLBLKJB-UHFFFAOYSA-N
MW334.47 g/mol
LogP1.44
Rot. Bonds5

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 109384224) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID109384224
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N(C)CC1CCOC1
InChIInChI=1S/C17H30N6O/c1-3-18-17(22(2)12-14-8-10-24-13-14)19-11-16-21-20-15-7-5-4-6-9-23(15)16/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyISEVIULSLBLKJB-UHFFFAOYSA-N
XLogP1.44
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 109384224) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is ISEVIULSLBLKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-3-18-17(22(2)12-14-8-10-24-13-14)19-11-16-21-20-15-7-5-4-6-9-23(15)16/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 334.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 109384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).