3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C24H34IN5O — CID 111632091

IUPAC3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc21)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C24H33N5O.HI/c1-4-26-24(27-14-12-19-8-7-10-21(16-19)23(30)25-3)28-17-18(2)29-15-13-20-9-5-6-11-22(20)29;/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,25,30)(H2,26,27,28);1H
InChIKeyGDSLAOTXUJSRLS-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.21
Rot. Bonds8

About 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632091) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632091
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC Name3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc21)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C24H33N5O.HI/c1-4-26-24(27-14-12-19-8-7-10-21(16-19)23(30)25-3)28-17-18(2)29-15-13-20-9-5-6-11-22(20)29;/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,25,30)(H2,26,27,28);1H
InChIKeyGDSLAOTXUJSRLS-UHFFFAOYSA-N
XLogP3.21
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.21
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

3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633215
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343888
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631711
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632091) is 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CC(C)N1CCc2ccccc21)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is GDSLAOTXUJSRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-4-26-24(27-14-12-19-8-7-10-21(16-19)23(30)25-3)28-17-18(2)29-15-13-20-9-5-6-11-22(20)29;/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,25,30)(H2,26,27,28);1H.
What are the key properties of 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).