1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

C21H30IN3O2 — CID 111662086

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1Cc2ccccc21.I
InChIInChI=1S/C21H29N3O2.HI/c1-5-22-20(23-12-17-11-16-8-6-7-9-18(16)17)24-13-21(4,25)19-10-14(2)26-15(19)3;/h6-10,17,25H,5,11-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyKVFAHMMXVONWFZ-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.62
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111662086) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
PubChem CID111662086
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1Cc2ccccc21.I
InChIInChI=1S/C21H29N3O2.HI/c1-5-22-20(23-12-17-11-16-8-6-7-9-18(16)17)24-13-21(4,25)19-10-14(2)26-15(19)3;/h6-10,17,25H,5,11-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyKVFAHMMXVONWFZ-UHFFFAOYSA-N
XLogP3.62
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111661875
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608409
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111661851
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111661024
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898046
2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
CID 110954756

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (CID 111662086) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1Cc2ccccc21.I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KVFAHMMXVONWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-5-22-20(23-12-17-11-16-8-6-7-9-18(16)17)24-13-21(4,25)19-10-14(2)26-15(19)3;/h6-10,17,25H,5,11-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111662086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).