2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H29IN4O2 — CID 111807075

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc2c(CCN/C(N)=N/Cc3ccc(OC)c(OC)c3)c[nH]c12.I
InChIInChI=1S/C22H28N4O2.HI/c1-4-16-6-5-7-18-17(14-25-21(16)18)10-11-24-22(23)26-13-15-8-9-19(27-2)20(12-15)28-3;/h5-9,12,14,25H,4,10-11,13H2,1-3H3,(H3,23,24,26);1H
InChIKeySMASSHDIJJZTDC-UHFFFAOYSA-N
MW508.40 g/mol
LogP4.01
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111807075) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111807075
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc2c(CCN/C(N)=N/Cc3ccc(OC)c(OC)c3)c[nH]c12.I
InChIInChI=1S/C22H28N4O2.HI/c1-4-16-6-5-7-18-17(14-25-21(16)18)10-11-24-22(23)26-13-15-8-9-19(27-2)20(12-15)28-3;/h5-9,12,14,25H,4,10-11,13H2,1-3H3,(H3,23,24,26);1H
InChIKeySMASSHDIJJZTDC-UHFFFAOYSA-N
XLogP4.01
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111024611
2-(7-ethyl-1H-indol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 119128954
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111808945
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111807075) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCc1cccc2c(CCN/C(N)=N/Cc3ccc(OC)c(OC)c3)c[nH]c12.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SMASSHDIJJZTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-4-16-6-5-7-18-17(14-25-21(16)18)10-11-24-22(23)26-13-15-8-9-19(27-2)20(12-15)28-3;/h5-9,12,14,25H,4,10-11,13H2,1-3H3,(H3,23,24,26);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).