1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

C14H22IN3O2 — CID 111052075

IUPAC1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2CCC2)cc1O.I
InChIInChI=1S/C14H21N3O2.HI/c1-19-13-6-5-11(7-12(13)18)9-17-14(15)16-8-10-3-2-4-10;/h5-7,10,18H,2-4,8-9H2,1H3,(H3,15,16,17);1H
InChIKeyHBYDMVLJGGQUFE-UHFFFAOYSA-N
MW391.25 g/mol
LogP2.22
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111052075) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111052075
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Name1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2CCC2)cc1O.I
InChIInChI=1S/C14H21N3O2.HI/c1-19-13-6-5-11(7-12(13)18)9-17-14(15)16-8-10-3-2-4-10;/h5-7,10,18H,2-4,8-9H2,1H3,(H3,15,16,17);1H
InChIKeyHBYDMVLJGGQUFE-UHFFFAOYSA-N
XLogP2.22
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111089846
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111052075) is 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC2CCC2)cc1O.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HBYDMVLJGGQUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.HI/c1-19-13-6-5-11(7-12(13)18)9-17-14(15)16-8-10-3-2-4-10;/h5-7,10,18H,2-4,8-9H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 391.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111052075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).