2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide

C18H31IN4O — CID 111896094

IUPAC2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCN1c2ccccc2CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-11-13-23-5-2)20-10-12-22-15(3)14-16-8-6-7-9-17(16)22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyVNOCYZYUQWGHKV-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.65
Rot. Bonds8

About 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111896094) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111896094
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCN1c2ccccc2CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-11-13-23-5-2)20-10-12-22-15(3)14-16-8-6-7-9-17(16)22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyVNOCYZYUQWGHKV-UHFFFAOYSA-N
XLogP2.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111896095
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111407100
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971986
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645479
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021207
2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111088770
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584436
2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 110917258
N-(cyclopropylmethyl)-2-(2-methyl-2,3-dihydroindol-1-yl)ethanamine
CID 60866414
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943965

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide (CID 111896094) is 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCC)NCCN1c2ccccc2CC1C.I.
What is the InChIKey of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VNOCYZYUQWGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-19-18(21-11-13-23-5-2)20-10-12-22-15(3)14-16-8-6-7-9-17(16)22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111896094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).