1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C24H33IN6O2 — CID 111013530

IUPAC1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C24H32N6O2.HI/c1-4-25-23(26-16-22-29-28-21-7-5-6-12-30(21)22)27-17-24(10-13-32-14-11-24)19-15-18(2)8-9-20(19)31-3;/h5-9,12,15H,4,10-11,13-14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyYPECOCYVYIAONK-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.47
Rot. Bonds7

About 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013530) has the molecular formula C24H33IN6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111013530
Molecular FormulaC24H33IN6O2
Molecular Weight564.47 g/mol
Exact Mass564.17
IUPAC Name1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C24H32N6O2.HI/c1-4-25-23(26-16-22-29-28-21-7-5-6-12-30(21)22)27-17-24(10-13-32-14-11-24)19-15-18(2)8-9-20(19)31-3;/h5-9,12,15H,4,10-11,13-14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyYPECOCYVYIAONK-UHFFFAOYSA-N
XLogP3.47
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111650055
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111716833
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111834371
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015621
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016653
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015478
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111217079
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013530) is 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC1(c2cc(C)ccc2OC)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YPECOCYVYIAONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.HI/c1-4-25-23(26-16-22-29-28-21-7-5-6-12-30(21)22)27-17-24(10-13-32-14-11-24)19-15-18(2)8-9-20(19)31-3;/h5-9,12,15H,4,10-11,13-14,16-17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).