2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C23H30N6O2 — CID 111014353

IUPAC2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC2CCCC2)c(OC)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H30N6O2/c1-3-24-23(26-16-22-28-27-21-10-6-7-13-29(21)22)25-15-17-11-12-19(20(14-17)30-2)31-18-8-4-5-9-18/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyYMOSQGWIISWCAE-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.31
Rot. Bonds8

About 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111014353) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111014353
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC2CCCC2)c(OC)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H30N6O2/c1-3-24-23(26-16-22-28-27-21-10-6-7-13-29(21)22)25-15-17-11-12-19(20(14-17)30-2)31-18-8-4-5-9-18/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyYMOSQGWIISWCAE-UHFFFAOYSA-N
XLogP3.31
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.31
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-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015478
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111564439
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111564438
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016081
methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
CID 111014569
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942228
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111014353) is 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(OC2CCCC2)c(OC)c1)NCc1nnc2ccccn12.
What is the InChIKey of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is YMOSQGWIISWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-24-23(26-16-22-28-27-21-10-6-7-13-29(21)22)25-15-17-11-12-19(20(14-17)30-2)31-18-8-4-5-9-18/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 422.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111014353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).