1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H27IN6O2 — CID 111200609

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N6O2.HI/c1-4-23-21(25-12-16-5-7-18(28-2)19(11-16)29-3)26-14-17-6-8-20(24-13-17)27-10-9-22-15-27;/h5-11,13,15H,4,12,14H2,1-3H3,(H2,23,25,26);1H
InChIKeySWPFVPDSBKMWKT-UHFFFAOYSA-N
MW522.39 g/mol
LogP3.16
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111200609) has the molecular formula C21H27IN6O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111200609
Molecular FormulaC21H27IN6O2
Molecular Weight522.39 g/mol
Exact Mass522.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N6O2.HI/c1-4-23-21(25-12-16-5-7-18(28-2)19(11-16)29-3)26-14-17-6-8-20(24-13-17)27-10-9-22-15-27;/h5-11,13,15H,4,12,14H2,1-3H3,(H2,23,25,26);1H
InChIKeySWPFVPDSBKMWKT-UHFFFAOYSA-N
XLogP3.16
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 53.16
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-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957264
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111202776
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111234721
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680121
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111213727
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133716
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139556

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111200609) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is SWPFVPDSBKMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.HI/c1-4-23-21(25-12-16-5-7-18(28-2)19(11-16)29-3)26-14-17-6-8-20(24-13-17)27-10-9-22-15-27;/h5-11,13,15H,4,12,14H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).