1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide

C15H21ClIN3O — CID 120514305

IUPAC1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC23CCCC3)cc1Cl.I
InChIInChI=1S/C15H20ClN3O.HI/c1-20-12-5-4-10(8-11(12)16)18-14(17)19-13-9-15(13)6-2-3-7-15;/h4-5,8,13H,2-3,6-7,9H2,1H3,(H3,17,18,19);1H
InChIKeyKNSMDFKZMPWYPN-UHFFFAOYSA-N
MW421.71 g/mol
LogP4.03
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide (PubChem CID 120514305) has the molecular formula C15H21ClIN3O and a molecular weight of 421.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
PubChem CID120514305
Molecular FormulaC15H21ClIN3O
Molecular Weight421.71 g/mol
Exact Mass421.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC23CCCC3)cc1Cl.I
InChIInChI=1S/C15H20ClN3O.HI/c1-20-12-5-4-10(8-11(12)16)18-14(17)19-13-9-15(13)6-2-3-7-15;/h4-5,8,13H,2-3,6-7,9H2,1H3,(H3,17,18,19);1H
InChIKeyKNSMDFKZMPWYPN-UHFFFAOYSA-N
XLogP4.03
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.71
LogP ≤ 54.03
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-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148261
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide (CID 120514305) is 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide is COc1ccc(N/C(N)=N/C2CC23CCCC3)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide?
The InChIKey is KNSMDFKZMPWYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O.HI/c1-20-12-5-4-10(8-11(12)16)18-14(17)19-13-9-15(13)6-2-3-7-15;/h4-5,8,13H,2-3,6-7,9H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide has a molecular weight of 421.71 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 120514305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).