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

C20H36N6 — CID 109484145

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CCc1nnc2n1CCCCC2)NCC
InChIInChI=1S/C20H36N6/c1-4-6-7-8-11-16-25(3)20(21-5-2)22-15-14-19-24-23-18-13-10-9-12-17-26(18)19/h4H,1,5-17H2,2-3H3,(H,21,22)
InChIKeyRGSWXAPMNLPSHR-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.19
Rot. Bonds10

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

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 109484145) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID109484145
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CCc1nnc2n1CCCCC2)NCC
InChIInChI=1S/C20H36N6/c1-4-6-7-8-11-16-25(3)20(21-5-2)22-15-14-19-24-23-18-13-10-9-12-17-26(18)19/h4H,1,5-17H2,2-3H3,(H,21,22)
InChIKeyRGSWXAPMNLPSHR-UHFFFAOYSA-N
XLogP3.19
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 75533355
N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
CID 20873278
N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
CID 43152026
1,3-diethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 53591914
1,3-diethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 53591915
N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 60730441
methyl(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethyl)amine
CID 61711433
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine
CID 71898695
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 75533354
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine
CID 104581702
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine
CID 107006834
1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109483010

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 109484145) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is C=CCCCCCN(C)/C(=N/CCc1nnc2n1CCCCC2)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is RGSWXAPMNLPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-4-6-7-8-11-16-25(3)20(21-5-2)22-15-14-19-24-23-18-13-10-9-12-17-26(18)19/h4H,1,5-17H2,2-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 109484145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).