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

C18H34N6O — CID 111971318

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCCOCCC(C)C
InChIInChI=1S/C18H34N6O/c1-4-19-18(20-10-13-25-12-9-15(2)3)21-14-17-23-22-16-8-6-5-7-11-24(16)17/h15H,4-14H2,1-3H3,(H2,19,20,21)
InChIKeyDNZJUGWENRNGHM-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.12
Rot. Bonds9

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

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111971318) has the molecular formula C18H34N6O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID111971318
Molecular FormulaC18H34N6O
Molecular Weight350.51 g/mol
Exact Mass350.28
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCCOCCC(C)C
InChIInChI=1S/C18H34N6O/c1-4-19-18(20-10-13-25-12-9-15(2)3)21-14-17-23-22-16-8-6-5-7-11-24(16)17/h15H,4-14H2,1-3H3,(H2,19,20,21)
InChIKeyDNZJUGWENRNGHM-UHFFFAOYSA-N
XLogP2.12
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111204744
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111576301
1-(3-butoxypropyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111239821
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579568
1-(2-cycloheptyloxyethyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 75423828
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111247908
1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803
1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111579869
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111020141
1-(3,3-diphenylpropyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111233705
2-(2-ethoxyethyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111894386
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111678618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111971318) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is DNZJUGWENRNGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O/c1-4-19-18(20-10-13-25-12-9-15(2)3)21-14-17-23-22-16-8-6-5-7-11-24(16)17/h15H,4-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 350.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111971318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).