2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C18H30IN3O2 — CID 111075392

IUPAC2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCCCCC2)cc1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-22-16-11-10-15(12-17(16)23-2)21-18(19)20-13-14-8-6-4-3-5-7-9-14;/h10-12,14H,3-9,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyUAZUHFRZHRJTCI-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.41
Rot. Bonds5

About 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111075392) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111075392
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCCCCC2)cc1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-22-16-11-10-15(12-17(16)23-2)21-18(19)20-13-14-8-6-4-3-5-7-9-14;/h10-12,14H,3-9,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyUAZUHFRZHRJTCI-UHFFFAOYSA-N
XLogP4.41
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111091297
2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111601037
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111811931

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111075392) is 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CCCCCCC2)cc1OC.I.
What is the InChIKey of 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is UAZUHFRZHRJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-22-16-11-10-15(12-17(16)23-2)21-18(19)20-13-14-8-6-4-3-5-7-9-14;/h10-12,14H,3-9,13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111075392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).