1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H41IN4O2 — CID 111409432

IUPAC1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C1CCCCC1)N(C)C.I
InChIInChI=1S/C20H40N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyYFYKDYIULDTANO-UHFFFAOYSA-N
MW496.48 g/mol
LogP2.87
Rot. Bonds10

About 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409432) has the molecular formula C20H41IN4O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111409432
Molecular FormulaC20H41IN4O2
Molecular Weight496.48 g/mol
Exact Mass496.23
IUPAC Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C1CCCCC1)N(C)C.I
InChIInChI=1S/C20H40N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyYFYKDYIULDTANO-UHFFFAOYSA-N
XLogP2.87
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.87
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-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408382
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973755
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408046
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840246
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894299
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111546556
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409432) is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC(C1CCCCC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is YFYKDYIULDTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 496.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).