3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine

C21H27N5O — CID 110060114

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H27N5O/c1-3-12-22-21(23-13-11-18-10-7-14-27-18)26(2)16-20-24-15-19(25-20)17-8-5-4-6-9-17/h4-10,14-15H,3,11-13,16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMCWFVOFKKGAAJS-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.70
Rot. Bonds8

About 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine

3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine (PubChem CID 110060114) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine
PubChem CID110060114
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H27N5O/c1-3-12-22-21(23-13-11-18-10-7-14-27-18)26(2)16-20-24-15-19(25-20)17-8-5-4-6-9-17/h4-10,14-15H,3,11-13,16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMCWFVOFKKGAAJS-UHFFFAOYSA-N
XLogP3.70
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 110060111
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
CID 109383690
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047789
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
CID 110053342
2-[[[benzyl(methyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111546051
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111785729
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110056961
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111375939

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine (CID 110060114) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine is CCC/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine?
The InChIKey is MCWFVOFKKGAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-12-22-21(23-13-11-18-10-7-14-27-18)26(2)16-20-24-15-19(25-20)17-8-5-4-6-9-17/h4-10,14-15H,3,11-13,16H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine has a molecular weight of 365.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine is sourced from PubChem (CID 110060114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).