1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C18H37IN4O — CID 111262722

IUPAC1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC1CCCCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-3-22-13-7-9-16(22)15-21-18(19-2)20-12-8-14-23-17-10-5-4-6-11-17;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeySAUUGPVQMIMXST-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.99
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111262722) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111262722
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC1CCCCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-3-22-13-7-9-16(22)15-21-18(19-2)20-12-8-14-23-17-10-5-4-6-11-17;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeySAUUGPVQMIMXST-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.99
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

1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111261099
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262170
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111262722) is 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SAUUGPVQMIMXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-3-22-13-7-9-16(22)15-21-18(19-2)20-12-8-14-23-17-10-5-4-6-11-17;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111262722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).