1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C21H31IN4O — CID 109396733

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1cccc2c(CCN/C(=N/C)NCCC3=CCOCC3)c[nH]c12.I
InChIInChI=1S/C21H30N4O.HI/c1-3-17-5-4-6-19-18(15-25-20(17)19)8-12-24-21(22-2)23-11-7-16-9-13-26-14-10-16;/h4-6,9,15,25H,3,7-8,10-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyCBDISEILQKOYLA-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109396733) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109396733
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1cccc2c(CCN/C(=N/C)NCCC3=CCOCC3)c[nH]c12.I
InChIInChI=1S/C21H30N4O.HI/c1-3-17-5-4-6-19-18(15-25-20(17)19)8-12-24-21(22-2)23-11-7-16-9-13-26-14-10-16;/h4-6,9,15,25H,3,7-8,10-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyCBDISEILQKOYLA-UHFFFAOYSA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111835579
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837140
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111835793
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111840154
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407356
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111117710
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981321
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111117711
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109391967
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109396733) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1cccc2c(CCN/C(=N/C)NCCC3=CCOCC3)c[nH]c12.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CBDISEILQKOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-3-17-5-4-6-19-18(15-25-20(17)19)8-12-24-21(22-2)23-11-7-16-9-13-26-14-10-16;/h4-6,9,15,25H,3,7-8,10-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109396733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).