2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C19H30IN3O2 — CID 111597857

IUPAC2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C19H29N3O2.HI/c20-19(21-12-6-13-23-15-7-2-1-3-8-15)22-17-11-14-24-18-10-5-4-9-16(17)18;/h4-5,9-10,15,17H,1-3,6-8,11-14H2,(H3,20,21,22);1H
InChIKeyMBRFULJVLHCORL-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.77
Rot. Bonds6

About 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111597857) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111597857
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C19H29N3O2.HI/c20-19(21-12-6-13-23-15-7-2-1-3-8-15)22-17-11-14-24-18-10-5-4-9-16(17)18;/h4-5,9-10,15,17H,1-3,6-8,11-14H2,(H3,20,21,22);1H
InChIKeyMBRFULJVLHCORL-UHFFFAOYSA-N
XLogP3.77
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111813112
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018676
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111597857) is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\CCCOC1CCCCC1)NC1CCOc2ccccc21.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is MBRFULJVLHCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c20-19(21-12-6-13-23-15-7-2-1-3-8-15)22-17-11-14-24-18-10-5-4-9-16(17)18;/h4-5,9-10,15,17H,1-3,6-8,11-14H2,(H3,20,21,22);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111597857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).