1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C25H34IN5O — CID 111341380

IUPAC1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C25H33N5O.HI/c1-2-26-25(27-13-7-14-29-15-12-21-8-3-5-10-23(21)29)28-20-22-9-4-6-11-24(22)30-16-18-31-19-17-30;/h3-6,8-12,15H,2,7,13-14,16-20H2,1H3,(H2,26,27,28);1H
InChIKeyDUYCWJSVJQATON-UHFFFAOYSA-N
MW547.49 g/mol
LogP4.24
Rot. Bonds8

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111341380) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111341380
Molecular FormulaC25H34IN5O
Molecular Weight547.49 g/mol
Exact Mass547.18
IUPAC Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C25H33N5O.HI/c1-2-26-25(27-13-7-14-29-15-12-21-8-3-5-10-23(21)29)28-20-22-9-4-6-11-24(22)30-16-18-31-19-17-30;/h3-6,8-12,15H,2,7,13-14,16-20H2,1H3,(H2,26,27,28);1H
InChIKeyDUYCWJSVJQATON-UHFFFAOYSA-N
XLogP4.24
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
1-ethyl-3-(3-methylbutyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110977888
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111354499
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516411
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111785280
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111399056
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111341380) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DUYCWJSVJQATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-2-26-25(27-13-7-14-29-15-12-21-8-3-5-10-23(21)29)28-20-22-9-4-6-11-24(22)30-16-18-31-19-17-30;/h3-6,8-12,15H,2,7,13-14,16-20H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111341380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).