1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine

C15H23N3O — CID 111597420

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
SMILESCCCCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C15H23N3O/c1-2-3-6-10-17-15(16)18-13-9-11-19-14-8-5-4-7-12(13)14/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H3,16,17,18)
InChIKeyQLADZBGJNMIXCE-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.60
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine (PubChem CID 111597420) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
PubChem CID111597420
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
SMILESCCCCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C15H23N3O/c1-2-3-6-10-17-15(16)18-13-9-11-19-14-8-5-4-7-12(13)14/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H3,16,17,18)
InChIKeyQLADZBGJNMIXCE-UHFFFAOYSA-N
XLogP2.60
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111598438
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111817826
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
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-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111600156
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine (CID 111597420) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine is CCCCC/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine?
The InChIKey is QLADZBGJNMIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-3-6-10-17-15(16)18-13-9-11-19-14-8-5-4-7-12(13)14/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H3,16,17,18).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine has a molecular weight of 261.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine is sourced from PubChem (CID 111597420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).