1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C20H26N6O2 — CID 111378388

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C20H26N6O2/c1-14(16-13-15(27-3)8-9-17(16)28-4)23-20(21-2)22-11-10-19-25-24-18-7-5-6-12-26(18)19/h5-9,12-14H,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyJRVPBAUGCLBJCV-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.22
Rot. Bonds7

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111378388) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111378388
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C20H26N6O2/c1-14(16-13-15(27-3)8-9-17(16)28-4)23-20(21-2)22-11-10-19-25-24-18-7-5-6-12-26(18)19/h5-9,12-14H,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyJRVPBAUGCLBJCV-UHFFFAOYSA-N
XLogP2.22
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.22
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

2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
2-methyl-1-(1-naphthalen-2-ylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111321796
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111641141
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014887
2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111989361
2-(2,5-dimethoxyphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 23474337
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016574
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015535
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111308758
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111016170
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 86778779
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111378388) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(/NCCc1nnc2ccccn12)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is JRVPBAUGCLBJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14(16-13-15(27-3)8-9-17(16)28-4)23-20(21-2)22-11-10-19-25-24-18-7-5-6-12-26(18)19/h5-9,12-14H,10-11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 382.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).