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

C14H26N6 — CID 111039173

IUPAC1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCN(C)C(=NCCc1nnc2n1CCCCC2)N(C)C
InChIInChI=1S/C14H26N6/c1-18(2)14(19(3)4)15-10-9-13-17-16-12-8-6-5-7-11-20(12)13/h5-11H2,1-4H3
InChIKeyVSIPPTBCHSQZML-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.03
Rot. Bonds3

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

1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111039173) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111039173
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCN(C)C(=NCCc1nnc2n1CCCCC2)N(C)C
InChIInChI=1S/C14H26N6/c1-18(2)14(19(3)4)15-10-9-13-17-16-12-8-6-5-7-11-20(12)13/h5-11H2,1-4H3
InChIKeyVSIPPTBCHSQZML-UHFFFAOYSA-N
XLogP1.03
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039157
1-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039221
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111962634
2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039131
N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide
CID 109453764
1-(2,6-diethylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039155
1-cyclopropyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935164
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111237568
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039153
3-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149171
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111891959
1-(4-butan-2-ylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111039120

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111039173) is 1,1,3,3-tetramethyl-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 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CN(C)C(=NCCc1nnc2n1CCCCC2)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is VSIPPTBCHSQZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-18(2)14(19(3)4)15-10-9-13-17-16-12-8-6-5-7-11-20(12)13/h5-11H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
1,1,3,3-tetramethyl-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 278.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-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 111039173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).