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

C20H30N6O — CID 111251423

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H30N6O/c1-3-21-20(23-15-16-8-7-9-17(14-16)27-2)22-12-11-19-25-24-18-10-5-4-6-13-26(18)19/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyYULJZJVFXMKLQM-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.31
Rot. Bonds7

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111251423) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111251423
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H30N6O/c1-3-21-20(23-15-16-8-7-9-17(14-16)27-2)22-12-11-19-25-24-18-10-5-4-6-13-26(18)19/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyYULJZJVFXMKLQM-UHFFFAOYSA-N
XLogP2.31
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111245260
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111357837
1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259959
1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111901342
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632772
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111882585
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111250675
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111229611
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111251225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111251423) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is YULJZJVFXMKLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-3-21-20(23-15-16-8-7-9-17(14-16)27-2)22-12-11-19-25-24-18-10-5-4-6-13-26(18)19/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).