2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

C17H20IN3O — CID 111073410

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2Cc3ccccc32)cc1.I
InChIInChI=1S/C17H19N3O.HI/c1-21-15-8-6-14(7-9-15)20-17(18)19-11-13-10-12-4-2-3-5-16(12)13;/h2-9,13H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyJTSZFCOPJTXILB-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.38
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111073410) has the molecular formula C17H20IN3O and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111073410
Molecular FormulaC17H20IN3O
Molecular Weight409.27 g/mol
Exact Mass409.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2Cc3ccccc32)cc1.I
InChIInChI=1S/C17H19N3O.HI/c1-21-15-8-6-14(7-9-15)20-17(18)19-11-13-10-12-4-2-3-5-16(12)13;/h2-9,13H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyJTSZFCOPJTXILB-UHFFFAOYSA-N
XLogP3.38
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.38
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-(4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823663
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
CID 110912152
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111064688
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077996
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111073410) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2Cc3ccccc32)cc1.I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JTSZFCOPJTXILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.HI/c1-21-15-8-6-14(7-9-15)20-17(18)19-11-13-10-12-4-2-3-5-16(12)13;/h2-9,13H,10-11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 409.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111073410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).