1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H29IN4O3 — CID 111377312

IUPAC1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cc2ccccc2[nH]1.I
InChIInChI=1S/C22H28N4O3.HI/c1-5-23-22(25-14-17-12-16-8-6-7-9-18(16)26-17)24-13-15-10-19(27-2)21(29-4)20(11-15)28-3;/h6-12,26H,5,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyKGMCFBUTADVYHN-UHFFFAOYSA-N
MW524.40 g/mol
LogP4.07
Rot. Bonds8

About 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377312) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377312
Molecular FormulaC22H29IN4O3
Molecular Weight524.40 g/mol
Exact Mass524.13
IUPAC Name1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cc2ccccc2[nH]1.I
InChIInChI=1S/C22H28N4O3.HI/c1-5-23-22(25-14-17-12-16-8-6-7-9-18(16)26-17)24-13-15-10-19(27-2)21(29-4)20(11-15)28-3;/h6-12,26H,5,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyKGMCFBUTADVYHN-UHFFFAOYSA-N
XLogP4.07
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzofuran-2-ylmethyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377288
1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377103
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377544
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377235
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111786417
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377312) is 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cc2ccccc2[nH]1.I.
What is the InChIKey of 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KGMCFBUTADVYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-5-23-22(25-14-17-12-16-8-6-7-9-18(16)26-17)24-13-15-10-19(27-2)21(29-4)20(11-15)28-3;/h6-12,26H,5,13-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).