1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide

C25H31IN4O3 — CID 111938404

IUPAC1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1ccc(C)cc1C.I
InChIInChI=1S/C25H30N4O3.HI/c1-17-9-11-20(18(2)13-17)16-29-25(26-3)28-15-19-10-12-23(27-14-19)32-24-21(30-4)7-6-8-22(24)31-5;/h6-14H,15-16H2,1-5H3,(H2,26,28,29);1H
InChIKeyNBPDQWICVMGYFC-UHFFFAOYSA-N
MW562.45 g/mol
LogP4.99
Rot. Bonds8

About 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111938404) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111938404
Molecular FormulaC25H31IN4O3
Molecular Weight562.45 g/mol
Exact Mass562.14
IUPAC Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1ccc(C)cc1C.I
InChIInChI=1S/C25H30N4O3.HI/c1-17-9-11-20(18(2)13-17)16-29-25(26-3)28-15-19-10-12-23(27-14-19)32-24-21(30-4)7-6-8-22(24)31-5;/h6-14H,15-16H2,1-5H3,(H2,26,28,29);1H
InChIKeyNBPDQWICVMGYFC-UHFFFAOYSA-N
XLogP4.99
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.99
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

1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111869739
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349989
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354904
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255963
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901120
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111938413
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564256
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360984
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111218040

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111938404) is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NBPDQWICVMGYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.HI/c1-17-9-11-20(18(2)13-17)16-29-25(26-3)28-15-19-10-12-23(27-14-19)32-24-21(30-4)7-6-8-22(24)31-5;/h6-14H,15-16H2,1-5H3,(H2,26,28,29);1H.
What are the key properties of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111938404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).