1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

C16H23ClIN3 — CID 120671625

IUPAC1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3.HI/c17-14-6-2-5-12(7-14)13-8-15(9-13)20-16(18)19-10-11-3-1-4-11;/h2,5-7,11,13,15H,1,3-4,8-10H2,(H3,18,19,20);1H
InChIKeyBXTRSHVKUBWJSF-UHFFFAOYSA-N
MW419.74 g/mol
LogP3.91
Rot. Bonds4

About 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 120671625) has the molecular formula C16H23ClIN3 and a molecular weight of 419.74 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID120671625
Molecular FormulaC16H23ClIN3
Molecular Weight419.74 g/mol
Exact Mass419.06
IUPAC Name1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3.HI/c17-14-6-2-5-12(7-14)13-8-15(9-13)20-16(18)19-10-11-3-1-4-11;/h2,5-7,11,13,15H,1,3-4,8-10H2,(H3,18,19,20);1H
InChIKeyBXTRSHVKUBWJSF-UHFFFAOYSA-N
XLogP3.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine
CID 120671626
2-(cyclobutylmethyl)-1-[3-(3-fluorophenyl)cyclobutyl]guanidine;hydroiodide
CID 120671664
2-(cyclobutylmethyl)-1-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine
CID 120762813
2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
CID 122082572
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
1-[2-(3-chlorophenyl)cyclopropyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111818867
cis-(1S,3R)-3-(3-chlorophenyl)cyclohexan-1-amine
CID 95376050
2-[2-(3-chlorophenyl)cyclopropyl]-1-cyclohexylguanidine
CID 111818894
2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide
CID 120671732
1-[2-(3-chlorophenyl)cyclopropyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111818868
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (CID 120671625) is 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is BXTRSHVKUBWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3.HI/c17-14-6-2-5-12(7-14)13-8-15(9-13)20-16(18)19-10-11-3-1-4-11;/h2,5-7,11,13,15H,1,3-4,8-10H2,(H3,18,19,20);1H.
What are the key properties of 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 419.74 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)cyclobutyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 120671625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).