2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C18H25N3O — CID 111597502

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCC1=CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N3O/c19-18(20-12-10-14-6-2-1-3-7-14)21-16-11-13-22-17-9-5-4-8-15(16)17/h4-6,8-9,16H,1-3,7,10-13H2,(H3,19,20,21)
InChIKeyXFKRXVBJUFVZPF-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111597502) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111597502
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCC1=CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N3O/c19-18(20-12-10-14-6-2-1-3-7-14)21-16-11-13-22-17-9-5-4-8-15(16)17/h4-6,8-9,16H,1-3,7,10-13H2,(H3,19,20,21)
InChIKeyXFKRXVBJUFVZPF-UHFFFAOYSA-N
XLogP3.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.31
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119148066
2-[2-(cyclohexen-1-yl)ethyl]-1-cyclopropylguanidine
CID 51130757
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
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-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018676
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111597502) is 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\CCC1=CCCCC1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is XFKRXVBJUFVZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c19-18(20-12-10-14-6-2-1-3-7-14)21-16-11-13-22-17-9-5-4-8-15(16)17/h4-6,8-9,16H,1-3,7,10-13H2,(H3,19,20,21).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 299.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111597502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).