1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide

C13H28IN3O — CID 111759040

IUPAC1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCC1(C)CCCC1.I
InChIInChI=1S/C13H27N3O.HI/c1-13(7-4-5-8-13)11-16-12(14-2)15-9-6-10-17-3;/h4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyNYOWIOLFWCQBCI-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.39
Rot. Bonds6

About 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111759040) has the molecular formula C13H28IN3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111759040
Molecular FormulaC13H28IN3O
Molecular Weight369.29 g/mol
Exact Mass369.13
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCC1(C)CCCC1.I
InChIInChI=1S/C13H27N3O.HI/c1-13(7-4-5-8-13)11-16-12(14-2)15-9-6-10-17-3;/h4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyNYOWIOLFWCQBCI-UHFFFAOYSA-N
XLogP2.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
CID 111763911
1-(cyclooctylmethyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973864
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759252
1-(3-methoxypropyl)-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 111779331
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 111757094
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976188
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474230
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-propan-2-ylguanidine
CID 111760433

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide (CID 111759040) is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCC1(C)CCCC1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is NYOWIOLFWCQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.HI/c1-13(7-4-5-8-13)11-16-12(14-2)15-9-6-10-17-3;/h4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 369.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111759040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).