2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

C18H30IN3O — CID 111806331

IUPAC2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CCN/C(N)=N/CC2CCC2)cc1.I
InChIInChI=1S/C18H29N3O.HI/c1-14(2)13-22-17-8-6-15(7-9-17)10-11-20-18(19)21-12-16-4-3-5-16;/h6-9,14,16H,3-5,10-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyDUKLHJKSONTOEN-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.59
Rot. Bonds8

About 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111806331) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111806331
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CCN/C(N)=N/CC2CCC2)cc1.I
InChIInChI=1S/C18H29N3O.HI/c1-14(2)13-22-17-8-6-15(7-9-17)10-11-20-18(19)21-12-16-4-3-5-16;/h6-9,14,16H,3-5,10-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyDUKLHJKSONTOEN-UHFFFAOYSA-N
XLogP3.59
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.59
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
9-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989295
1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111806293
2-(cyclobutylmethyl)-1-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031290
1-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111055724
2-(cyclobutylmethyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096600
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111076076
2-(cyclobutylmethyl)-1-[3-(2-phenylethoxy)propyl]guanidine
CID 111074333
4-hydroxy-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 119778712
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111806331) is 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is CC(C)COc1ccc(CCN/C(N)=N/CC2CCC2)cc1.I.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is DUKLHJKSONTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-14(2)13-22-17-8-6-15(7-9-17)10-11-20-18(19)21-12-16-4-3-5-16;/h6-9,14,16H,3-5,10-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111806331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).