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

C20H30N6O2 — CID 111039153

IUPAC1-[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
SMILESCOc1ccc(CCN/C(N)=N/CCc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C20H30N6O2/c1-27-16-8-7-15(14-17(16)28-2)9-11-22-20(21)23-12-10-19-25-24-18-6-4-3-5-13-26(18)19/h7-8,14H,3-6,9-13H2,1-2H3,(H3,21,22,23)
InChIKeyZXLKFFBTOWGBRG-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.71
Rot. Bonds8

About 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

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 (PubChem CID 111039153) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID111039153
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[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
SMILESCOc1ccc(CCN/C(N)=N/CCc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C20H30N6O2/c1-27-16-8-7-15(14-17(16)28-2)9-11-22-20(21)23-12-10-19-25-24-18-6-4-3-5-13-26(18)19/h7-8,14H,3-6,9-13H2,1-2H3,(H3,21,22,23)
InChIKeyZXLKFFBTOWGBRG-UHFFFAOYSA-N
XLogP1.71
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111215190
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111246392
2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039131
1-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935162
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111589280
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111039161
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCN/C(N)=N/CCc2nnc3n2CCCCC3)cc1OC.
What is the InChIKey of 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?
The InChIKey is ZXLKFFBTOWGBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-27-16-8-7-15(14-17(16)28-2)9-11-22-20(21)23-12-10-19-25-24-18-6-4-3-5-13-26(18)19/h7-8,14H,3-6,9-13H2,1-2H3,(H3,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 386.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111039153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).