2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C25H31IN4O3 — CID 111200711

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OCc1ccccc1.I
InChIInChI=1S/C25H30N4O3.HI/c1-4-26-25(28-16-20-12-13-22(30-2)23(15-20)31-3)29-17-21-11-8-14-27-24(21)32-18-19-9-6-5-7-10-19;/h5-15H,4,16-18H2,1-3H3,(H2,26,28,29);1H
InChIKeyKTSCWKNAAVNKEO-UHFFFAOYSA-N
MW562.45 g/mol
LogP4.55
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111200711) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111200711
Molecular FormulaC25H31IN4O3
Molecular Weight562.45 g/mol
Exact Mass562.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OCc1ccccc1.I
InChIInChI=1S/C25H30N4O3.HI/c1-4-26-25(28-16-20-12-13-22(30-2)23(15-20)31-3)29-17-21-11-8-14-27-24(21)32-18-19-9-6-5-7-10-19;/h5-15H,4,16-18H2,1-3H3,(H2,26,28,29);1H
InChIKeyKTSCWKNAAVNKEO-UHFFFAOYSA-N
XLogP4.55
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940929
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111131710
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111200711) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OCc1ccccc1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is KTSCWKNAAVNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.HI/c1-4-26-25(28-16-20-12-13-22(30-2)23(15-20)31-3)29-17-21-11-8-14-27-24(21)32-18-19-9-6-5-7-10-19;/h5-15H,4,16-18H2,1-3H3,(H2,26,28,29);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).