1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide

C20H26IN3O — CID 111047621

IUPAC1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCc2ccccc2)cc1)NCC1CCC1
InChIInChI=1S/C20H25N3O.HI/c21-20(22-13-16-7-4-8-16)23-14-17-9-11-19(12-10-17)24-15-18-5-2-1-3-6-18;/h1-3,5-6,9-12,16H,4,7-8,13-15H2,(H3,21,22,23);1H
InChIKeyGBQSKSCCICHCIC-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.09
Rot. Bonds7

About 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111047621) has the molecular formula C20H26IN3O and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111047621
Molecular FormulaC20H26IN3O
Molecular Weight451.35 g/mol
Exact Mass451.11
IUPAC Name1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCc2ccccc2)cc1)NCC1CCC1
InChIInChI=1S/C20H25N3O.HI/c21-20(22-13-16-7-4-8-16)23-14-17-9-11-19(12-10-17)24-15-18-5-2-1-3-6-18;/h1-3,5-6,9-12,16H,4,7-8,13-15H2,(H3,21,22,23);1H
InChIKeyGBQSKSCCICHCIC-UHFFFAOYSA-N
XLogP4.09
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
CID 111054261
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
2-[(1-benzylimidazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111817215
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111089242
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (CID 111047621) is 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OCc2ccccc2)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GBQSKSCCICHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.HI/c21-20(22-13-16-7-4-8-16)23-14-17-9-11-19(12-10-17)24-15-18-5-2-1-3-6-18;/h1-3,5-6,9-12,16H,4,7-8,13-15H2,(H3,21,22,23);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111047621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).