3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H27IN4O — CID 109385708

IUPAC3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H26N4O.HI/c1-3-19-18(22(2)12-14-8-9-23-13-14)20-11-16-10-15-6-4-5-7-17(15)21-16;/h4-7,10,14,21H,3,8-9,11-13H2,1-2H3,(H,19,20);1H
InChIKeyQKPCOFBTRVMWIK-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.22
Rot. Bonds5

About 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385708) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385708
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H26N4O.HI/c1-3-19-18(22(2)12-14-8-9-23-13-14)20-11-16-10-15-6-4-5-7-17(15)21-16;/h4-7,10,14,21H,3,8-9,11-13H2,1-2H3,(H,19,20);1H
InChIKeyQKPCOFBTRVMWIK-UHFFFAOYSA-N
XLogP3.22
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382737
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109386231
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385014
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385708) is 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QKPCOFBTRVMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-3-19-18(22(2)12-14-8-9-23-13-14)20-11-16-10-15-6-4-5-7-17(15)21-16;/h4-7,10,14,21H,3,8-9,11-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).